Molecule SMILES: CCC1(C)CC(O)C=C1
Rotational constants A, B, C (GHz): 2.50485, 1.1793, 1.08068
Dipole moment mu (Debye): 1.769
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1294.9304
Zero-point vibrational energy (Hartree): 0.205166
Internal energy at 0 K (Hartree): -388.307181
Internal energy at 298.15 K (Hartree): -388.297306
Enthalpy at 298.15 K (Hartree): -388.296362
Free energy at 298.15 K (Hartree): -388.341906
Heat capacity at 298.15 K (cal/mol K): 37.881
Atomization energy at 0 K (kcal/mol): -2174.0701914361
Atomization energy at 298.15 K (kcal/mol): -2188.3152732451
Atomization enthalpy at 298.15 K (kcal/mol): -2201.356165283
Atomization free energy at 298.15 K (kcal/mol): -2019.8636197401