Molecule SMILES: CCC1(CO1)C(C)(C)C
Rotational constants A, B, C (GHz): 2.34078, 1.2665, 1.09102
Dipole moment mu (Debye): 1.6066
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 1315.0917
Zero-point vibrational energy (Hartree): 0.226241
Internal energy at 0 K (Hartree): -389.48384
Internal energy at 298.15 K (Hartree): -389.473001
Enthalpy at 298.15 K (Hartree): -389.472057
Free energy at 298.15 K (Hartree): -389.51921
Heat capacity at 298.15 K (cal/mol K): 41.578
Atomization energy at 0 K (kcal/mol): -2284.582683953
Atomization energy at 298.15 K (kcal/mol): -2299.9999525741
Atomization enthalpy at 298.15 K (kcal/mol): -2314.226836622
Atomization free energy at 298.15 K (kcal/mol): -2117.40989379