Molecule SMILES: CC1=COC(=N1)C1CN1
Rotational constants A, B, C (GHz): 5.52974, 0.9811, 0.89113
Dipole moment mu (Debye): 2.3197
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1318.3404
Zero-point vibrational energy (Hartree): 0.1373
Internal energy at 0 K (Hartree): -418.020799
Internal energy at 298.15 K (Hartree): -418.012705
Enthalpy at 298.15 K (Hartree): -418.011761
Free energy at 298.15 K (Hartree): -418.054002
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1697.8398061381
Atomization energy at 298.15 K (kcal/mol): -1707.869909994
Atomization enthalpy at 298.15 K (kcal/mol): -1717.352826002
Atomization free energy at 298.15 K (kcal/mol): -1582.174837222