Molecule SMILES: CC1CC1CC(C)(C)O
Rotational constants A, B, C (GHz): 2.92543, 0.89016, 0.8395
Dipole moment mu (Debye): 1.3003
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1571.1981
Zero-point vibrational energy (Hartree): 0.225994
Internal energy at 0 K (Hartree): -389.488794
Internal energy at 298.15 K (Hartree): -389.477652
Enthalpy at 298.15 K (Hartree): -389.476708
Free energy at 298.15 K (Hartree): -389.525242
Heat capacity at 298.15 K (cal/mol K): 42.025
Atomization energy at 0 K (kcal/mol): -2287.691363539
Atomization energy at 298.15 K (kcal/mol): -2302.9184969331
Atomization enthalpy at 298.15 K (kcal/mol): -2317.145380981
Atomization free energy at 298.15 K (kcal/mol): -2121.1950280781