Molecule SMILES: CC1C2C(C)C(C)C12O
Rotational constants A, B, C (GHz): 1.91433, 1.49444, 1.30232
Dipole moment mu (Debye): 1.1895
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1192.79
Zero-point vibrational energy (Hartree): 0.203866
Internal energy at 0 K (Hartree): -388.261352
Internal energy at 298.15 K (Hartree): -388.251043
Enthalpy at 298.15 K (Hartree): -388.250098
Free energy at 298.15 K (Hartree): -388.295737
Heat capacity at 298.15 K (cal/mol K): 38.992
Atomization energy at 0 K (kcal/mol): -2145.3120814751
Atomization energy at 298.15 K (kcal/mol): -2159.2848243781
Atomization enthalpy at 298.15 K (kcal/mol): -2172.325088907
Atomization free energy at 298.15 K (kcal/mol): -1990.892156719