Molecule SMILES: CC1(CCC=CCO1)C
Rotational constants A, B, C (GHz): 2.41858, 1.49568, 1.186
Dipole moment mu (Debye): 1.1743
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1178.4392
Zero-point vibrational energy (Hartree): 0.205858
Internal energy at 0 K (Hartree): -388.300553
Internal energy at 298.15 K (Hartree): -388.291378
Enthalpy at 298.15 K (Hartree): -388.290434
Free energy at 298.15 K (Hartree): -388.333665
Heat capacity at 298.15 K (cal/mol K): 36.512
Atomization energy at 0 K (kcal/mol): -2169.911061784
Atomization energy at 298.15 K (kcal/mol): -2184.5953998931
Atomization enthalpy at 298.15 K (kcal/mol): -2197.636291931
Atomization free energy at 298.15 K (kcal/mol): -2014.6923180711