Molecule SMILES: C1CC2(C1)C=CCC2=O
Rotational constants A, B, C (GHz): 2.778, 1.54346, 1.18478
Dipole moment mu (Debye): 2.4333
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1092.6933
Zero-point vibrational energy (Hartree): 0.160018
Internal energy at 0 K (Hartree): -385.913548
Internal energy at 298.15 K (Hartree): -385.905596
Enthalpy at 298.15 K (Hartree): -385.904652
Free energy at 298.15 K (Hartree): -385.946394
Heat capacity at 298.15 K (cal/mol K): 30.754
Atomization energy at 0 K (kcal/mol): -1927.747181067
Atomization energy at 298.15 K (kcal/mol): -1939.6447517071
Atomization enthalpy at 298.15 K (kcal/mol): -1950.313659725
Atomization free energy at 298.15 K (kcal/mol): -1799.103443504