Molecule SMILES: CC1C(C)(C)CC1(C)O
Rotational constants A, B, C (GHz): 2.14653, 1.31511, 1.19449
Dipole moment mu (Debye): 1.2443
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1269.7806
Zero-point vibrational energy (Hartree): 0.225665
Internal energy at 0 K (Hartree): -389.498661
Internal energy at 298.15 K (Hartree): -389.487753
Enthalpy at 298.15 K (Hartree): -389.486809
Free energy at 298.15 K (Hartree): -389.533223
Heat capacity at 298.15 K (cal/mol K): 42.386
Atomization energy at 0 K (kcal/mol): -2293.8829948421
Atomization energy at 298.15 K (kcal/mol): -2309.2569653421
Atomization enthalpy at 298.15 K (kcal/mol): -2323.48384939
Atomization free energy at 298.15 K (kcal/mol): -2126.2031774071