Molecule SMILES: N=C1OCCC1CC=O
Rotational constants A, B, C (GHz): 3.35626, 1.02251, 0.82452
Dipole moment mu (Debye): 4.4533
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1354.5957
Zero-point vibrational energy (Hartree): 0.147904
Internal energy at 0 K (Hartree): -439.11744
Internal energy at 298.15 K (Hartree): -439.108769
Enthalpy at 298.15 K (Hartree): -439.107825
Free energy at 298.15 K (Hartree): -439.152013
Heat capacity at 298.15 K (cal/mol K): 31.043
Atomization energy at 0 K (kcal/mol): -1770.411221988
Atomization energy at 298.15 K (kcal/mol): -1780.967805895
Atomization enthalpy at 298.15 K (kcal/mol): -1791.043717908
Atomization free energy at 298.15 K (kcal/mol): -1648.972542763