Molecule SMILES: O=C1NC(CO1)C1CC1
Rotational constants A, B, C (GHz): 2.95904, 1.318, 1.13497
Dipole moment mu (Debye): 4.9993
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1123.9716
Zero-point vibrational energy (Hartree): 0.149553
Internal energy at 0 K (Hartree): -439.122098
Internal energy at 298.15 K (Hartree): -439.114051
Enthalpy at 298.15 K (Hartree): -439.113107
Free energy at 298.15 K (Hartree): -439.155514
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1773.33415891
Atomization energy at 298.15 K (kcal/mol): -1784.282308433
Atomization enthalpy at 298.15 K (kcal/mol): -1794.358220446
Atomization free energy at 298.15 K (kcal/mol): -1651.169451772