Molecule SMILES: COC1C2(C)CCC12O
Rotational constants A, B, C (GHz): 2.11662, 1.37472, 1.26524
Dipole moment mu (Debye): 1.545
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1187.9261
Zero-point vibrational energy (Hartree): 0.180029
Internal energy at 0 K (Hartree): -424.186442
Internal energy at 298.15 K (Hartree): -424.176449
Enthalpy at 298.15 K (Hartree): -424.175504
Free energy at 298.15 K (Hartree): -424.221001
Heat capacity at 298.15 K (cal/mol K): 36.75
Atomization energy at 0 K (kcal/mol): -1961.9721494361
Atomization energy at 298.15 K (kcal/mol): -1974.365452186
Atomization enthalpy at 298.15 K (kcal/mol): -1986.219724705
Atomization free energy at 298.15 K (kcal/mol): -1820.7763493461