Molecule SMILES: CC1(CCC(=C1)CO)C
Rotational constants A, B, C (GHz): 2.76537, 1.03269, 0.9114
Dipole moment mu (Debye): 1.5526
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1428.7758
Zero-point vibrational energy (Hartree): 0.20449
Internal energy at 0 K (Hartree): -388.309487
Internal energy at 298.15 K (Hartree): -388.299326
Enthalpy at 298.15 K (Hartree): -388.298382
Free energy at 298.15 K (Hartree): -388.344368
Heat capacity at 298.15 K (cal/mol K): 38.223
Atomization energy at 0 K (kcal/mol): -2175.5172271901
Atomization energy at 298.15 K (kcal/mol): -2189.5828414251
Atomization enthalpy at 298.15 K (kcal/mol): -2202.623733463
Atomization free energy at 298.15 K (kcal/mol): -2021.408546898