Molecule SMILES: CCC1CC(C)C1C=O
Rotational constants A, B, C (GHz): 2.10019, 1.18314, 0.83714
Dipole moment mu (Debye): 2.9778
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1471.0061
Zero-point vibrational energy (Hartree): 0.204105
Internal energy at 0 K (Hartree): -388.298625
Internal energy at 298.15 K (Hartree): -388.288378
Enthalpy at 298.15 K (Hartree): -388.287434
Free energy at 298.15 K (Hartree): -388.334378
Heat capacity at 298.15 K (cal/mol K): 37.454
Atomization energy at 0 K (kcal/mol): -2168.7012244321
Atomization energy at 298.15 K (kcal/mol): -2182.7128728931
Atomization enthalpy at 298.15 K (kcal/mol): -2195.753764931
Atomization free energy at 298.15 K (kcal/mol): -2015.1397319881