Molecule SMILES: CC1CC2(CC2)C1C=O
Rotational constants A, B, C (GHz): 2.07223, 1.48765, 0.99253
Dipole moment mu (Debye): 2.9665
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1262.1801
Zero-point vibrational energy (Hartree): 0.181013
Internal energy at 0 K (Hartree): -387.077291
Internal energy at 298.15 K (Hartree): -387.067977
Enthalpy at 298.15 K (Hartree): -387.067033
Free energy at 298.15 K (Hartree): -387.11192
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -2030.1547673401
Atomization energy at 298.15 K (kcal/mol): -2042.9747762101
Atomization enthalpy at 298.15 K (kcal/mol): -2054.829676238
Atomization free energy at 298.15 K (kcal/mol): -1889.2589165521