Molecule SMILES: CC1OC1C1NC1C=O
Rotational constants A, B, C (GHz): 2.96104, 0.97337, 0.95283
Dipole moment mu (Debye): 1.7862
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1321.6213
Zero-point vibrational energy (Hartree): 0.145586
Internal energy at 0 K (Hartree): -439.041138
Internal energy at 298.15 K (Hartree): -439.032025
Enthalpy at 298.15 K (Hartree): -439.031081
Free energy at 298.15 K (Hartree): -439.076322
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1722.53103027
Atomization energy at 298.15 K (kcal/mol): -1732.810255199
Atomization enthalpy at 298.15 K (kcal/mol): -1742.886167212
Atomization free energy at 298.15 K (kcal/mol): -1601.4757590441