Molecule SMILES: OC12CCN=C3NC1C23
Rotational constants A, B, C (GHz): 2.59775, 2.12536, 1.38549
Dipole moment mu (Debye): 2.3059
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 920.1983
Zero-point vibrational energy (Hartree): 0.13688
Internal energy at 0 K (Hartree): -417.905679
Internal energy at 298.15 K (Hartree): -417.898694
Enthalpy at 298.15 K (Hartree): -417.897749
Free energy at 298.15 K (Hartree): -417.936479
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1625.6009700581
Atomization energy at 298.15 K (kcal/mol): -1636.326981395
Atomization enthalpy at 298.15 K (kcal/mol): -1645.809269894
Atomization free energy at 298.15 K (kcal/mol): -1508.428097015