Molecule SMILES: CCC(C)C1OCC=C1
Rotational constants A, B, C (GHz): 3.11066, 1.02065, 0.83274
Dipole moment mu (Debye): 1.3682
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1475.1107
Zero-point vibrational energy (Hartree): 0.204936
Internal energy at 0 K (Hartree): -388.30245
Internal energy at 298.15 K (Hartree): -388.292527
Enthalpy at 298.15 K (Hartree): -388.291583
Free energy at 298.15 K (Hartree): -388.337949
Heat capacity at 298.15 K (cal/mol K): 36.548
Atomization energy at 0 K (kcal/mol): -2171.1014463571
Atomization energy at 298.15 K (kcal/mol): -2185.3164077341
Atomization enthalpy at 298.15 K (kcal/mol): -2198.357299772
Atomization free energy at 298.15 K (kcal/mol): -2017.380566627