Molecule SMILES: CC1C2C3C1C(C)C23O
Rotational constants A, B, C (GHz): 2.56701, 1.53796, 1.18256
Dipole moment mu (Debye): 1.1584
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1138.4492
Zero-point vibrational energy (Hartree): 0.181753
Internal energy at 0 K (Hartree): -387.041921
Internal energy at 298.15 K (Hartree): -387.033212
Enthalpy at 298.15 K (Hartree): -387.032268
Free energy at 298.15 K (Hartree): -387.074489
Heat capacity at 298.15 K (cal/mol K): 34.683
Atomization energy at 0 K (kcal/mol): -2007.9597740101
Atomization energy at 298.15 K (kcal/mol): -2021.1594258251
Atomization enthalpy at 298.15 K (kcal/mol): -2033.014325853
Atomization free energy at 298.15 K (kcal/mol): -1865.7706271731