Molecule SMILES: O=C1C2NC2C=C1C#N
Rotational constants A, B, C (GHz): 3.33546, 1.40999, 1.0694
Dipole moment mu (Debye): 6.9305
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1049.8451
Zero-point vibrational energy (Hartree): 0.090589
Internal energy at 0 K (Hartree): -415.613718
Internal energy at 298.15 K (Hartree): -415.606651
Enthalpy at 298.15 K (Hartree): -415.605707
Free energy at 298.15 K (Hartree): -415.645464
Heat capacity at 298.15 K (cal/mol K): 26.368
Atomization energy at 0 K (kcal/mol): -1443.078054737
Atomization energy at 298.15 K (kcal/mol): -1450.1983993601
Atomization enthalpy at 298.15 K (kcal/mol): -1457.309331348
Atomization free energy at 298.15 K (kcal/mol): -1353.240728752