Molecule SMILES: CCC(=NO)C1CC1O
Rotational constants A, B, C (GHz): 2.02676, 1.3422, 0.93927
Dipole moment mu (Debye): 0.9268
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1317.6487
Zero-point vibrational energy (Hartree): 0.167983
Internal energy at 0 K (Hartree): -440.223273
Internal energy at 298.15 K (Hartree): -440.212931
Enthalpy at 298.15 K (Hartree): -440.211986
Free energy at 298.15 K (Hartree): -440.259438
Heat capacity at 298.15 K (cal/mol K): 37.423
Atomization energy at 0 K (kcal/mol): -1836.4797620711
Atomization energy at 298.15 K (kcal/mol): -1847.764883927
Atomization enthalpy at 298.15 K (kcal/mol): -1859.026160441
Atomization free energy at 298.15 K (kcal/mol): -1702.669115402