Molecule SMILES: CC(CCC1CC1)C=O
Rotational constants A, B, C (GHz): 3.50183, 0.64949, 0.5779
Dipole moment mu (Debye): 2.8369
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1954.8692
Zero-point vibrational energy (Hartree): 0.203598
Internal energy at 0 K (Hartree): -388.293215
Internal energy at 298.15 K (Hartree): -388.282594
Enthalpy at 298.15 K (Hartree): -388.28165
Free energy at 298.15 K (Hartree): -388.330578
Heat capacity at 298.15 K (cal/mol K): 37.766
Atomization energy at 0 K (kcal/mol): -2165.306400742
Atomization energy at 298.15 K (kcal/mol): -2179.0833608371
Atomization enthalpy at 298.15 K (kcal/mol): -2192.124252875
Atomization free energy at 298.15 K (kcal/mol): -2012.7551977881