Molecule SMILES: CC(O)C1(O)C2CCC12
Rotational constants A, B, C (GHz): 2.51216, 1.3132, 1.2427
Dipole moment mu (Debye): 2.3154
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1160.54
Zero-point vibrational energy (Hartree): 0.181583
Internal energy at 0 K (Hartree): -424.189753
Internal energy at 298.15 K (Hartree): -424.180587
Enthalpy at 298.15 K (Hartree): -424.179643
Free energy at 298.15 K (Hartree): -424.223182
Heat capacity at 298.15 K (cal/mol K): 35.995
Atomization energy at 0 K (kcal/mol): -1964.0498317351
Atomization energy at 298.15 K (kcal/mol): -1976.9620844281
Atomization enthalpy at 298.15 K (kcal/mol): -1988.816984456
Atomization free energy at 298.15 K (kcal/mol): -1822.144946475