Molecule SMILES: CC1(C)CC1C1CO1
Rotational constants A, B, C (GHz): 4.26639, 1.37327, 1.23838
Dipole moment mu (Debye): 1.5876
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3431
Electronic spatial extent r2 (Bohr^2): 1065.7689
Zero-point vibrational energy (Hartree): 0.175724
Internal energy at 0 K (Hartree): -348.976504
Internal energy at 298.15 K (Hartree): -348.967892
Enthalpy at 298.15 K (Hartree): -348.966948
Free energy at 298.15 K (Hartree): -349.009233
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1870.758068705
Atomization energy at 298.15 K (kcal/mol): -1883.1294086401
Atomization enthalpy at 298.15 K (kcal/mol): -1894.391940172
Atomization free energy at 298.15 K (kcal/mol): -1737.7970692221