Molecule SMILES: C1C2CCC3OC=NC123
Rotational constants A, B, C (GHz): 2.89967, 1.89186, 1.34968
Dipole moment mu (Debye): 1.6418
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 957.9882
Zero-point vibrational energy (Hartree): 0.151008
Internal energy at 0 K (Hartree): -401.964263
Internal energy at 298.15 K (Hartree): -401.957543
Enthalpy at 298.15 K (Hartree): -401.956598
Free energy at 298.15 K (Hartree): -401.995274
Heat capacity at 298.15 K (cal/mol K): 27.453
Atomization energy at 0 K (kcal/mol): -1810.9671286581
Atomization energy at 298.15 K (kcal/mol): -1822.7486101331
Atomization enthalpy at 298.15 K (kcal/mol): -1832.823894637
Atomization free energy at 298.15 K (kcal/mol): -1687.5492860471