Molecule SMILES: CC1C2C(C)C1C2(C)O
Rotational constants A, B, C (GHz): 2.58202, 1.42797, 1.05409
Dipole moment mu (Debye): 1.331
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1243.1331
Zero-point vibrational energy (Hartree): 0.204197
Internal energy at 0 K (Hartree): -388.231171
Internal energy at 298.15 K (Hartree): -388.221204
Enthalpy at 298.15 K (Hartree): -388.22026
Free energy at 298.15 K (Hartree): -388.265535
Heat capacity at 298.15 K (cal/mol K): 38.302
Atomization energy at 0 K (kcal/mol): -2126.3732323461
Atomization energy at 298.15 K (kcal/mol): -2140.5605833271
Atomization enthalpy at 298.15 K (kcal/mol): -2153.601475365
Atomization free energy at 298.15 K (kcal/mol): -1971.9401299011