Molecule SMILES: CC1C2COC1C1CC21
Rotational constants A, B, C (GHz): 2.7831, 1.71368, 1.54489
Dipole moment mu (Debye): 1.4708
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 986.3393
Zero-point vibrational energy (Hartree): 0.185994
Internal energy at 0 K (Hartree): -387.082944
Internal energy at 298.15 K (Hartree): -387.075772
Enthalpy at 298.15 K (Hartree): -387.074827
Free energy at 298.15 K (Hartree): -387.113977
Heat capacity at 298.15 K (cal/mol K): 30.369
Atomization energy at 0 K (kcal/mol): -2033.702075717
Atomization energy at 298.15 K (kcal/mol): -2047.866208865
Atomization enthalpy at 298.15 K (kcal/mol): -2059.720481384
Atomization free energy at 298.15 K (kcal/mol): -1890.549702565