Molecule SMILES: CCC1CC1(CC)C=O
Rotational constants A, B, C (GHz): 2.09225, 1.11026, 0.83241
Dipole moment mu (Debye): 2.841
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1511.5166
Zero-point vibrational energy (Hartree): 0.203318
Internal energy at 0 K (Hartree): -388.304257
Internal energy at 298.15 K (Hartree): -388.293588
Enthalpy at 298.15 K (Hartree): -388.292644
Free energy at 298.15 K (Hartree): -388.340306
Heat capacity at 298.15 K (cal/mol K): 38.602
Atomization energy at 0 K (kcal/mol): -2172.2353551201
Atomization energy at 298.15 K (kcal/mol): -2185.9821947831
Atomization enthalpy at 298.15 K (kcal/mol): -2199.023086821
Atomization free energy at 298.15 K (kcal/mol): -2018.8596053401