Molecule SMILES: COC(=O)C12CC1CC2
Rotational constants A, B, C (GHz): 3.50521, 1.1601, 0.96688
Dipole moment mu (Debye): 1.6973
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1264.2756
Zero-point vibrational energy (Hartree): 0.159009
Internal energy at 0 K (Hartree): -423.036086
Internal energy at 298.15 K (Hartree): -423.02724
Enthalpy at 298.15 K (Hartree): -423.026296
Free energy at 298.15 K (Hartree): -423.070252
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1867.9650261461
Atomization energy at 298.15 K (kcal/mol): -1879.300976231
Atomization enthalpy at 298.15 K (kcal/mol): -1889.969884249
Atomization free energy at 298.15 K (kcal/mol): -1739.893576791