Molecule SMILES: CC(C)(C)C1CCCO1
Rotational constants A, B, C (GHz): 2.76006, 1.17625, 1.04304
Dipole moment mu (Debye): 1.4346
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1328.9945
Zero-point vibrational energy (Hartree): 0.228437
Internal energy at 0 K (Hartree): -389.51328
Internal energy at 298.15 K (Hartree): -389.503103
Enthalpy at 298.15 K (Hartree): -389.502158
Free energy at 298.15 K (Hartree): -389.548181
Heat capacity at 298.15 K (cal/mol K): 38.95
Atomization energy at 0 K (kcal/mol): -2303.0565489131
Atomization energy at 298.15 K (kcal/mol): -2318.8892284921
Atomization enthalpy at 298.15 K (kcal/mol): -2333.115485031
Atomization free energy at 298.15 K (kcal/mol): -2135.5894570291