Molecule SMILES: CC1CC=CC1CCO
Rotational constants A, B, C (GHz): 2.59714, 0.9985, 0.80067
Dipole moment mu (Debye): 1.2118
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1509.8386
Zero-point vibrational energy (Hartree): 0.20601
Internal energy at 0 K (Hartree): -388.29973
Internal energy at 298.15 K (Hartree): -388.289947
Enthalpy at 298.15 K (Hartree): -388.289003
Free energy at 298.15 K (Hartree): -388.334698
Heat capacity at 298.15 K (cal/mol K): 36.674
Atomization energy at 0 K (kcal/mol): -2169.3946218771
Atomization energy at 298.15 K (kcal/mol): -2183.6974345141
Atomization enthalpy at 298.15 K (kcal/mol): -2196.738326552
Atomization free energy at 298.15 K (kcal/mol): -2015.3405348681