Molecule SMILES: CC(O)C1CC(C)C=C1
Rotational constants A, B, C (GHz): 2.82864, 1.17223, 1.06324
Dipole moment mu (Debye): 1.448
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1291.1211
Zero-point vibrational energy (Hartree): 0.205859
Internal energy at 0 K (Hartree): -388.311037
Internal energy at 298.15 K (Hartree): -388.3014
Enthalpy at 298.15 K (Hartree): -388.300456
Free energy at 298.15 K (Hartree): -388.345212
Heat capacity at 298.15 K (cal/mol K): 37.133
Atomization energy at 0 K (kcal/mol): -2176.48986614
Atomization energy at 298.15 K (kcal/mol): -2190.884295091
Atomization enthalpy at 298.15 K (kcal/mol): -2203.925187129
Atomization free energy at 298.15 K (kcal/mol): -2021.938164494