Molecule SMILES: CCC1C2CC2C1OC
Rotational constants A, B, C (GHz): 1.9018, 1.57763, 1.00673
Dipole moment mu (Debye): 1.0067
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1296.1354
Zero-point vibrational energy (Hartree): 0.204918
Internal energy at 0 K (Hartree): -388.25301
Internal energy at 298.15 K (Hartree): -388.243161
Enthalpy at 298.15 K (Hartree): -388.242216
Free energy at 298.15 K (Hartree): -388.288407
Heat capacity at 298.15 K (cal/mol K): 36.317
Atomization energy at 0 K (kcal/mol): -2140.0774013971
Atomization energy at 298.15 K (kcal/mol): -2154.3387984401
Atomization enthalpy at 298.15 K (kcal/mol): -2167.379062969
Atomization free energy at 298.15 K (kcal/mol): -1986.2925157491