Molecule SMILES: CCC1=COC(=N)N=C1
Rotational constants A, B, C (GHz): 4.5424, 1.01312, 0.88644
Dipole moment mu (Debye): 4.7449
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1321.1335
Zero-point vibrational energy (Hartree): 0.136889
Internal energy at 0 K (Hartree): -418.039488
Internal energy at 298.15 K (Hartree): -418.03122
Enthalpy at 298.15 K (Hartree): -418.030275
Free energy at 298.15 K (Hartree): -418.073201
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1709.5673218391
Atomization energy at 298.15 K (kcal/mol): -1719.488239129
Atomization enthalpy at 298.15 K (kcal/mol): -1728.9705276281
Atomization free energy at 298.15 K (kcal/mol): -1594.222382513