Molecule SMILES: CCC12CC1OC2
Rotational constants A, B, C (GHz): 5.5204, 1.95408, 1.72624
Dipole moment mu (Debye): 1.9094
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 785.0168
Zero-point vibrational energy (Hartree): 0.148139
Internal energy at 0 K (Hartree): -309.676327
Internal energy at 298.15 K (Hartree): -309.669328
Enthalpy at 298.15 K (Hartree): -309.668384
Free energy at 298.15 K (Hartree): -309.707325
Heat capacity at 298.15 K (cal/mol K): 26.188
Atomization energy at 0 K (kcal/mol): -1586.5849704741
Atomization energy at 298.15 K (kcal/mol): -1597.3021966851
Atomization enthalpy at 298.15 K (kcal/mol): -1606.786367711
Atomization free energy at 298.15 K (kcal/mol): -1475.0358330891