Molecule SMILES: CC1C(C)(C)C1(C)C=O
Rotational constants A, B, C (GHz): 2.00605, 1.32991, 1.12353
Dipole moment mu (Debye): 3.2943
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1277.9244
Zero-point vibrational energy (Hartree): 0.202116
Internal energy at 0 K (Hartree): -388.305247
Internal energy at 298.15 K (Hartree): -388.29417
Enthalpy at 298.15 K (Hartree): -388.293226
Free energy at 298.15 K (Hartree): -388.340873
Heat capacity at 298.15 K (cal/mol K): 40.448
Atomization energy at 0 K (kcal/mol): -2172.8565890301
Atomization energy at 298.15 K (kcal/mol): -2186.3474050211
Atomization enthalpy at 298.15 K (kcal/mol): -2199.388297059
Atomization free energy at 298.15 K (kcal/mol): -2019.2154029431