Molecule SMILES: CCC1(C)CC1(C)C=O
Rotational constants A, B, C (GHz): 2.57037, 1.19199, 0.95358
Dipole moment mu (Debye): 2.7635
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1349.0111
Zero-point vibrational energy (Hartree): 0.202685
Internal energy at 0 K (Hartree): -388.303314
Internal energy at 298.15 K (Hartree): -388.292572
Enthalpy at 298.15 K (Hartree): -388.291628
Free energy at 298.15 K (Hartree): -388.338751
Heat capacity at 298.15 K (cal/mol K): 39.614
Atomization energy at 0 K (kcal/mol): -2171.6436141331
Atomization energy at 298.15 K (kcal/mol): -2185.3446456391
Atomization enthalpy at 298.15 K (kcal/mol): -2198.385537677
Atomization free energy at 298.15 K (kcal/mol): -2017.8838288451