Molecule SMILES: CC1CC2C1=CCC2=O
Rotational constants A, B, C (GHz): 3.40903, 1.26653, 1.01045
Dipole moment mu (Debye): 2.631
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1202.7858
Zero-point vibrational energy (Hartree): 0.159413
Internal energy at 0 K (Hartree): -385.895488
Internal energy at 298.15 K (Hartree): -385.88738
Enthalpy at 298.15 K (Hartree): -385.886435
Free energy at 298.15 K (Hartree): -385.928221
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1916.4143685271
Atomization energy at 298.15 K (kcal/mol): -1928.2140477631
Atomization enthalpy at 298.15 K (kcal/mol): -1938.882328272
Atomization free energy at 298.15 K (kcal/mol): -1787.6997224471