Molecule SMILES: CC1CC(O)C1C1CC1
Rotational constants A, B, C (GHz): 1.94258, 1.54933, 0.96154
Dipole moment mu (Debye): 1.6387
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1304.0115
Zero-point vibrational energy (Hartree): 0.205455
Internal energy at 0 K (Hartree): -388.267019
Internal energy at 298.15 K (Hartree): -388.257393
Enthalpy at 298.15 K (Hartree): -388.256449
Free energy at 298.15 K (Hartree): -388.301424
Heat capacity at 298.15 K (cal/mol K): 36.868
Atomization energy at 0 K (kcal/mol): -2148.8681749781
Atomization energy at 298.15 K (kcal/mol): -2163.269506528
Atomization enthalpy at 298.15 K (kcal/mol): -2176.310398566
Atomization free energy at 298.15 K (kcal/mol): -1994.460800402