Molecule SMILES: O=C1NCC(O1)C1CO1
Rotational constants A, B, C (GHz): 3.38568, 1.24997, 1.05727
Dipole moment mu (Debye): 4.5008
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1125.1487
Zero-point vibrational energy (Hartree): 0.125788
Internal energy at 0 K (Hartree): -475.045704
Internal energy at 298.15 K (Hartree): -475.037979
Enthalpy at 298.15 K (Hartree): -475.037035
Free energy at 298.15 K (Hartree): -475.078909
Heat capacity at 298.15 K (cal/mol K): 28.152
Atomization energy at 0 K (kcal/mol): -1589.0630035151
Atomization energy at 298.15 K (kcal/mol): -1598.4354779391
Atomization enthalpy at 298.15 K (kcal/mol): -1607.325397942
Atomization free energy at 298.15 K (kcal/mol): -1479.880830078