Molecule SMILES: CC1CC2C(C1)C2C=O
Rotational constants A, B, C (GHz): 3.01904, 1.06595, 1.00383
Dipole moment mu (Debye): 3.5442
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1304.9875
Zero-point vibrational energy (Hartree): 0.183216
Internal energy at 0 K (Hartree): -387.106489
Internal energy at 298.15 K (Hartree): -387.097752
Enthalpy at 298.15 K (Hartree): -387.096808
Free energy at 298.15 K (Hartree): -387.140107
Heat capacity at 298.15 K (cal/mol K): 33.209
Atomization energy at 0 K (kcal/mol): -2048.4767751221
Atomization energy at 298.15 K (kcal/mol): -2061.6588566851
Atomization enthalpy at 298.15 K (kcal/mol): -2073.513756713
Atomization free energy at 298.15 K (kcal/mol): -1906.9465127351