Molecule SMILES: CC1(O)C2NC(=O)C12O
Rotational constants A, B, C (GHz): 2.53741, 1.54836, 1.28433
Dipole moment mu (Debye): 2.4115
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1017.5372
Zero-point vibrational energy (Hartree): 0.122266
Internal energy at 0 K (Hartree): -475.003604
Internal energy at 298.15 K (Hartree): -474.99498
Enthalpy at 298.15 K (Hartree): -474.994036
Free energy at 298.15 K (Hartree): -475.036242
Heat capacity at 298.15 K (cal/mol K): 32.989
Atomization energy at 0 K (kcal/mol): -1562.644874615
Atomization energy at 298.15 K (kcal/mol): -1571.4532184481
Atomization enthalpy at 298.15 K (kcal/mol): -1580.3431384511
Atomization free energy at 298.15 K (kcal/mol): -1453.1069035751