Molecule SMILES: CC1CC=CCOC1C
Rotational constants A, B, C (GHz): 2.19084, 1.57761, 1.13405
Dipole moment mu (Debye): 1.1397
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1202.8997
Zero-point vibrational energy (Hartree): 0.206107
Internal energy at 0 K (Hartree): -388.299638
Internal energy at 298.15 K (Hartree): -388.290245
Enthalpy at 298.15 K (Hartree): -388.289301
Free energy at 298.15 K (Hartree): -388.333737
Heat capacity at 298.15 K (cal/mol K): 36.106
Atomization energy at 0 K (kcal/mol): -2169.3368910491
Atomization energy at 298.15 K (kcal/mol): -2183.8844321961
Atomization enthalpy at 298.15 K (kcal/mol): -2196.925324234
Atomization free energy at 298.15 K (kcal/mol): -2014.7374987191