Molecule SMILES: CCC12NC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.69793, 1.28488, 1.07667
Dipole moment mu (Debye): 3.622
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1184.1224
Zero-point vibrational energy (Hartree): 0.146653
Internal energy at 0 K (Hartree): -439.079877
Internal energy at 298.15 K (Hartree): -439.070993
Enthalpy at 298.15 K (Hartree): -439.070048
Free energy at 298.15 K (Hartree): -439.113517
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -1746.8401014211
Atomization energy at 298.15 K (kcal/mol): -1757.263025911
Atomization enthalpy at 298.15 K (kcal/mol): -1767.338310415
Atomization free energy at 298.15 K (kcal/mol): -1624.815956299