Molecule SMILES: OC1CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.84875, 2.13779, 1.78908
Dipole moment mu (Debye): 1.3733
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 791.6082
Zero-point vibrational energy (Hartree): 0.156398
Internal energy at 0 K (Hartree): -347.780774
Internal energy at 298.15 K (Hartree): -347.774314
Enthalpy at 298.15 K (Hartree): -347.773369
Free energy at 298.15 K (Hartree): -347.81101
Heat capacity at 298.15 K (cal/mol K): 26.671
Atomization energy at 0 K (kcal/mol): -1748.278352049
Atomization energy at 298.15 K (kcal/mol): -1760.222985864
Atomization enthalpy at 298.15 K (kcal/mol): -1770.298897877
Atomization free energy at 298.15 K (kcal/mol): -1627.1239344011