Molecule SMILES: CC(O)C1(C)CCC=C1
Rotational constants A, B, C (GHz): 2.2861, 1.45758, 1.24036
Dipole moment mu (Debye): 1.3731
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1177.1211
Zero-point vibrational energy (Hartree): 0.205281
Internal energy at 0 K (Hartree): -388.30971
Internal energy at 298.15 K (Hartree): -388.300051
Enthalpy at 298.15 K (Hartree): -388.299106
Free energy at 298.15 K (Hartree): -388.343536
Heat capacity at 298.15 K (cal/mol K): 37.717
Atomization energy at 0 K (kcal/mol): -2175.657161697
Atomization energy at 298.15 K (kcal/mol): -2190.03778545
Atomization enthalpy at 298.15 K (kcal/mol): -2203.078049979
Atomization free energy at 298.15 K (kcal/mol): -2020.88645941