Molecule SMILES: CCCC1CC1OC
Rotational constants A, B, C (GHz): 4.36594, 0.91519, 0.83312
Dipole moment mu (Debye): 1.0234
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1486.2417
Zero-point vibrational energy (Hartree): 0.198595
Internal energy at 0 K (Hartree): -350.185848
Internal energy at 298.15 K (Hartree): -350.176068
Enthalpy at 298.15 K (Hartree): -350.175124
Free energy at 298.15 K (Hartree): -350.220986
Heat capacity at 298.15 K (cal/mol K): 34.93
Atomization energy at 0 K (kcal/mol): -2001.7806928871
Atomization energy at 298.15 K (kcal/mol): -2015.1962077981
Atomization enthalpy at 298.15 K (kcal/mol): -2027.64473134
Atomization free energy at 298.15 K (kcal/mol): -1856.960400813