Molecule SMILES: CN1C2CC1C1OC21
Rotational constants A, B, C (GHz): 3.00862, 2.89403, 2.08912
Dipole moment mu (Debye): 1.5634
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 726.5391
Zero-point vibrational energy (Hartree): 0.143495
Internal energy at 0 K (Hartree): -363.784421
Internal energy at 298.15 K (Hartree): -363.77803
Enthalpy at 298.15 K (Hartree): -363.777086
Free energy at 298.15 K (Hartree): -363.814762
Heat capacity at 298.15 K (cal/mol K): 25.727
Atomization energy at 0 K (kcal/mol): -1601.962706028
Atomization energy at 298.15 K (kcal/mol): -1613.061457711
Atomization enthalpy at 298.15 K (kcal/mol): -1622.545001228
Atomization free energy at 298.15 K (kcal/mol): -1487.251550792