Molecule SMILES: CC(C)C1CCC1CO
Rotational constants A, B, C (GHz): 2.51005, 1.00828, 0.88458
Dipole moment mu (Debye): 1.3734
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1483.9204
Zero-point vibrational energy (Hartree): 0.228143
Internal energy at 0 K (Hartree): -389.476994
Internal energy at 298.15 K (Hartree): -389.46637
Enthalpy at 298.15 K (Hartree): -389.465426
Free energy at 298.15 K (Hartree): -389.512553
Heat capacity at 298.15 K (cal/mol K): 39.754
Atomization energy at 0 K (kcal/mol): -2280.2867573391
Atomization energy at 298.15 K (kcal/mol): -2295.8389403951
Atomization enthalpy at 298.15 K (kcal/mol): -2310.065824443
Atomization free energy at 298.15 K (kcal/mol): -2113.2325663771