Molecule SMILES: CC(C)C(C)C1CO1
Rotational constants A, B, C (GHz): 3.11998, 1.42558, 1.05535
Dipole moment mu (Debye): 1.7598
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 1181.2234
Zero-point vibrational energy (Hartree): 0.198178
Internal energy at 0 K (Hartree): -350.192745
Internal energy at 298.15 K (Hartree): -350.183091
Enthalpy at 298.15 K (Hartree): -350.182147
Free energy at 298.15 K (Hartree): -350.227049
Heat capacity at 298.15 K (cal/mol K): 35.533
Atomization energy at 0 K (kcal/mol): -2006.1086224601
Atomization energy at 298.15 K (kcal/mol): -2019.6032035051
Atomization enthalpy at 298.15 K (kcal/mol): -2032.051727047
Atomization free energy at 298.15 K (kcal/mol): -1860.7649878801