Molecule SMILES: CC1CC1CC1(C)CO1
Rotational constants A, B, C (GHz): 3.37848, 0.8796, 0.80842
Dipole moment mu (Debye): 1.6821
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1544.6642
Zero-point vibrational energy (Hartree): 0.203896
Internal energy at 0 K (Hartree): -388.265798
Internal energy at 298.15 K (Hartree): -388.255728
Enthalpy at 298.15 K (Hartree): -388.254784
Free energy at 298.15 K (Hartree): -388.30126
Heat capacity at 298.15 K (cal/mol K): 37.596
Atomization energy at 0 K (kcal/mol): -2148.1019864891
Atomization energy at 298.15 K (kcal/mol): -2162.2247040431
Atomization enthalpy at 298.15 K (kcal/mol): -2175.265596081
Atomization free energy at 298.15 K (kcal/mol): -1994.3578889261