Molecule SMILES: C1CC2(O1)C1OC=NC21
Rotational constants A, B, C (GHz): 4.02967, 1.33017, 1.31222
Dipole moment mu (Debye): 1.6091
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1000.1357
Zero-point vibrational energy (Hartree): 0.125519
Internal energy at 0 K (Hartree): -437.846789
Internal energy at 298.15 K (Hartree): -437.83979
Enthalpy at 298.15 K (Hartree): -437.838846
Free energy at 298.15 K (Hartree): -437.878581
Heat capacity at 298.15 K (cal/mol K): 26.713
Atomization energy at 0 K (kcal/mol): -1600.9179035431
Atomization energy at 298.15 K (kcal/mol): -1610.74657701
Atomization enthalpy at 298.15 K (kcal/mol): -1619.636497013
Atomization free energy at 298.15 K (kcal/mol): -1491.105083561