Molecule SMILES: CCC1(CCC1)CC=O
Rotational constants A, B, C (GHz): 2.22549, 1.23488, 0.95484
Dipole moment mu (Debye): 2.6912
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1345.1961
Zero-point vibrational energy (Hartree): 0.204305
Internal energy at 0 K (Hartree): -388.295617
Internal energy at 298.15 K (Hartree): -388.28561
Enthalpy at 298.15 K (Hartree): -388.284666
Free energy at 298.15 K (Hartree): -388.330993
Heat capacity at 298.15 K (cal/mol K): 36.97
Atomization energy at 0 K (kcal/mol): -2166.81367736
Atomization energy at 298.15 K (kcal/mol): -2180.9759279811
Atomization enthalpy at 298.15 K (kcal/mol): -2194.016820019
Atomization free energy at 298.15 K (kcal/mol): -2013.015614023