Molecule SMILES: N=C1OC2C3CN(C3)C12
Rotational constants A, B, C (GHz): 3.75472, 1.60614, 1.44705
Dipole moment mu (Debye): 3.4748
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 925.7957
Zero-point vibrational energy (Hartree): 0.139646
Internal energy at 0 K (Hartree): -417.957608
Internal energy at 298.15 K (Hartree): -417.95138
Enthalpy at 298.15 K (Hartree): -417.950436
Free energy at 298.15 K (Hartree): -417.988088
Heat capacity at 298.15 K (cal/mol K): 26.028
Atomization energy at 0 K (kcal/mol): -1658.186884919
Atomization energy at 298.15 K (kcal/mol): -1669.387920569
Atomization enthalpy at 298.15 K (kcal/mol): -1678.870836577
Atomization free energy at 298.15 K (kcal/mol): -1540.813208996