Molecule SMILES: O=CNC1CC1OC=O
Rotational constants A, B, C (GHz): 4.3747, 0.77245, 0.69444
Dipole moment mu (Debye): 2.3027
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1542.0142
Zero-point vibrational energy (Hartree): 0.122463
Internal energy at 0 K (Hartree): -475.043206
Internal energy at 298.15 K (Hartree): -475.034062
Enthalpy at 298.15 K (Hartree): -475.033117
Free energy at 298.15 K (Hartree): -475.079104
Heat capacity at 298.15 K (cal/mol K): 31.275
Atomization energy at 0 K (kcal/mol): -1587.495486033
Atomization energy at 298.15 K (kcal/mol): -1595.9775251861
Atomization enthalpy at 298.15 K (kcal/mol): -1604.86681768
Atomization free energy at 298.15 K (kcal/mol): -1480.003194333