Molecule SMILES: OC1C2NC(=O)COC12
Rotational constants A, B, C (GHz): 2.99203, 1.45471, 1.28404
Dipole moment mu (Debye): 3.3773
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1005.4333
Zero-point vibrational energy (Hartree): 0.125697
Internal energy at 0 K (Hartree): -475.023584
Internal energy at 298.15 K (Hartree): -475.016021
Enthalpy at 298.15 K (Hartree): -475.015077
Free energy at 298.15 K (Hartree): -475.0558
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1575.1825044351
Atomization energy at 298.15 K (kcal/mol): -1584.656635317
Atomization enthalpy at 298.15 K (kcal/mol): -1593.54655532
Atomization free energy at 298.15 K (kcal/mol): -1465.379724597