Molecule SMILES: CC1(OC2CCC12)C=O
Rotational constants A, B, C (GHz): 2.96408, 1.31422, 1.25623
Dipole moment mu (Debye): 2.1101
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1102.4426
Zero-point vibrational energy (Hartree): 0.157597
Internal energy at 0 K (Hartree): -423.005576
Internal energy at 298.15 K (Hartree): -422.996961
Enthalpy at 298.15 K (Hartree): -422.996017
Free energy at 298.15 K (Hartree): -423.039184
Heat capacity at 298.15 K (cal/mol K): 32.238
Atomization energy at 0 K (kcal/mol): -1848.8197265561
Atomization energy at 298.15 K (kcal/mol): -1860.3006312201
Atomization enthalpy at 298.15 K (kcal/mol): -1870.969539238
Atomization free energy at 298.15 K (kcal/mol): -1720.3981271791