Molecule SMILES: C1C2CC3OC3CN12
Rotational constants A, B, C (GHz): 3.3729, 2.40723, 1.88285
Dipole moment mu (Debye): 1.5534
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 763.2587
Zero-point vibrational energy (Hartree): 0.144856
Internal energy at 0 K (Hartree): -363.822454
Internal energy at 298.15 K (Hartree): -363.81621
Enthalpy at 298.15 K (Hartree): -363.815266
Free energy at 298.15 K (Hartree): -363.852474
Heat capacity at 298.15 K (cal/mol K): 25.309
Atomization energy at 0 K (kcal/mol): -1625.828755825
Atomization energy at 298.15 K (kcal/mol): -1637.0197513311
Atomization enthalpy at 298.15 K (kcal/mol): -1646.503294848
Atomization free energy at 298.15 K (kcal/mol): -1510.9161702