Molecule SMILES: CN1C=CCC(=O)C1=N
Rotational constants A, B, C (GHz): 2.36112, 1.82475, 1.0424
Dipole moment mu (Debye): 3.569
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1452
Electronic spatial extent r2 (Bohr^2): 1109.6059
Zero-point vibrational energy (Hartree): 0.136918
Internal energy at 0 K (Hartree): -418.045781
Internal energy at 298.15 K (Hartree): -418.037366
Enthalpy at 298.15 K (Hartree): -418.036422
Free energy at 298.15 K (Hartree): -418.079475
Heat capacity at 298.15 K (cal/mol K): 30.822
Atomization energy at 0 K (kcal/mol): -1713.516235976
Atomization energy at 298.15 K (kcal/mol): -1723.3449094431
Atomization enthalpy at 298.15 K (kcal/mol): -1732.827825451
Atomization free energy at 298.15 K (kcal/mol): -1598.159373979