Molecule SMILES: COC=NC1CC1C
Rotational constants A, B, C (GHz): 5.65201, 0.87519, 0.80944
Dipole moment mu (Debye): 2.7508
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1465.2774
Zero-point vibrational energy (Hartree): 0.16341
Internal energy at 0 K (Hartree): -365.044874
Internal energy at 298.15 K (Hartree): -365.035534
Enthalpy at 298.15 K (Hartree): -365.03459
Free energy at 298.15 K (Hartree): -365.079718
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -1765.056687691
Atomization energy at 298.15 K (kcal/mol): -1776.082020821
Atomization enthalpy at 298.15 K (kcal/mol): -1786.751556348
Atomization free energy at 298.15 K (kcal/mol): -1639.80024371