Molecule SMILES: CC1OC1C1CN1C=O
Rotational constants A, B, C (GHz): 2.67243, 1.28061, 1.1012
Dipole moment mu (Debye): 4.8564
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1169.135
Zero-point vibrational energy (Hartree): 0.146016
Internal energy at 0 K (Hartree): -439.052546
Internal energy at 298.15 K (Hartree): -439.043653
Enthalpy at 298.15 K (Hartree): -439.042709
Free energy at 298.15 K (Hartree): -439.086636
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1729.6896529421
Atomization energy at 298.15 K (kcal/mol): -1740.1069298511
Atomization enthalpy at 298.15 K (kcal/mol): -1750.182841864
Atomization free energy at 298.15 K (kcal/mol): -1607.9478868701