Molecule SMILES: CC1CC(O)CCC=C1
Rotational constants A, B, C (GHz): 2.03985, 1.44882, 0.90666
Dipole moment mu (Debye): 1.402
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1346.1355
Zero-point vibrational energy (Hartree): 0.206846
Internal energy at 0 K (Hartree): -388.306739
Internal energy at 298.15 K (Hartree): -388.297482
Enthalpy at 298.15 K (Hartree): -388.296538
Free energy at 298.15 K (Hartree): -388.340348
Heat capacity at 298.15 K (cal/mol K): 36.375
Atomization energy at 0 K (kcal/mol): -2173.792832458
Atomization energy at 298.15 K (kcal/mol): -2188.4257148291
Atomization enthalpy at 298.15 K (kcal/mol): -2201.466606867
Atomization free energy at 298.15 K (kcal/mol): -2018.885960718