Molecule SMILES: CCC1C(C)(C)C1(C)O
Rotational constants A, B, C (GHz): 1.90528, 1.25338, 1.08481
Dipole moment mu (Debye): 1.3821
Isotropic polarizability alpha (Bohr^3): 89.72
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1366.3612
Zero-point vibrational energy (Hartree): 0.225112
Internal energy at 0 K (Hartree): -389.491325
Internal energy at 298.15 K (Hartree): -389.479703
Enthalpy at 298.15 K (Hartree): -389.478759
Free energy at 298.15 K (Hartree): -389.527261
Heat capacity at 298.15 K (cal/mol K): 43.292
Atomization energy at 0 K (kcal/mol): -2289.2795888181
Atomization energy at 298.15 K (kcal/mol): -2304.2055178921
Atomization enthalpy at 298.15 K (kcal/mol): -2318.43240194
Atomization free energy at 298.15 K (kcal/mol): -2122.4619687491