Molecule SMILES: N=C1OCC11CC1C=O
Rotational constants A, B, C (GHz): 2.8213, 1.2104, 1.04007
Dipole moment mu (Debye): 3.9
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1168.6595
Zero-point vibrational energy (Hartree): 0.12359
Internal energy at 0 K (Hartree): -437.875894
Internal energy at 298.15 K (Hartree): -437.867757
Enthalpy at 298.15 K (Hartree): -437.866813
Free energy at 298.15 K (Hartree): -437.9091
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1619.1815529881
Atomization energy at 298.15 K (kcal/mol): -1628.2961212131
Atomization enthalpy at 298.15 K (kcal/mol): -1637.186041216
Atomization free energy at 298.15 K (kcal/mol): -1510.2560307321