Molecule SMILES: C1CC2CCC3OC1C23
Rotational constants A, B, C (GHz): 2.61509, 2.02368, 1.47837
Dipole moment mu (Debye): 1.6879
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 964.8156
Zero-point vibrational energy (Hartree): 0.187211
Internal energy at 0 K (Hartree): -387.109251
Internal energy at 298.15 K (Hartree): -387.102507
Enthalpy at 298.15 K (Hartree): -387.101563
Free energy at 298.15 K (Hartree): -387.140161
Heat capacity at 298.15 K (cal/mol K): 28.582
Atomization energy at 0 K (kcal/mol): -2050.20995498
Atomization energy at 298.15 K (kcal/mol): -2064.6426619801
Atomization enthalpy at 298.15 K (kcal/mol): -2076.497562008
Atomization free energy at 298.15 K (kcal/mol): -1906.9803982211