Molecule SMILES: CC1CC2CC2(C1)C=O
Rotational constants A, B, C (GHz): 3.60504, 1.08694, 0.96688
Dipole moment mu (Debye): 3.0204
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1294.9466
Zero-point vibrational energy (Hartree): 0.182811
Internal energy at 0 K (Hartree): -387.113273
Internal energy at 298.15 K (Hartree): -387.104585
Enthalpy at 298.15 K (Hartree): -387.103641
Free energy at 298.15 K (Hartree): -387.146548
Heat capacity at 298.15 K (cal/mol K): 33.495
Atomization energy at 0 K (kcal/mol): -2052.7337961781
Atomization energy at 298.15 K (kcal/mol): -2065.9466256821
Atomization enthalpy at 298.15 K (kcal/mol): -2077.80152571
Atomization free energy at 298.15 K (kcal/mol): -1910.9882982041