Molecule SMILES: CCC1CC(C)C(C)O1
Rotational constants A, B, C (GHz): 3.01398, 1.0231, 0.86405
Dipole moment mu (Debye): 1.4348
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1495.0394
Zero-point vibrational energy (Hartree): 0.228447
Internal energy at 0 K (Hartree): -389.519082
Internal energy at 298.15 K (Hartree): -389.508758
Enthalpy at 298.15 K (Hartree): -389.507814
Free energy at 298.15 K (Hartree): -389.554569
Heat capacity at 298.15 K (cal/mol K): 38.857
Atomization energy at 0 K (kcal/mol): -2306.6973561311
Atomization energy at 298.15 K (kcal/mol): -2322.4377918871
Atomization enthalpy at 298.15 K (kcal/mol): -2336.664675935
Atomization free energy at 298.15 K (kcal/mol): -2139.5979845211