Molecule SMILES: CC1CC1(C)CC1CO1
Rotational constants A, B, C (GHz): 3.69182, 0.87351, 0.82163
Dipole moment mu (Debye): 1.6962
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1527.716
Zero-point vibrational energy (Hartree): 0.203955
Internal energy at 0 K (Hartree): -388.261647
Internal energy at 298.15 K (Hartree): -388.251556
Enthalpy at 298.15 K (Hartree): -388.250612
Free energy at 298.15 K (Hartree): -388.296978
Heat capacity at 298.15 K (cal/mol K): 37.543
Atomization energy at 0 K (kcal/mol): -2145.49719663
Atomization energy at 298.15 K (kcal/mol): -2159.6067364951
Atomization enthalpy at 298.15 K (kcal/mol): -2172.647628533
Atomization free energy at 298.15 K (kcal/mol): -1991.6708953881