Molecule SMILES: CC1C=CN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.18685, 1.28776, 0.97475
Dipole moment mu (Debye): 1.9812
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1192.8697
Zero-point vibrational energy (Hartree): 0.136423
Internal energy at 0 K (Hartree): -418.054783
Internal energy at 298.15 K (Hartree): -418.046426
Enthalpy at 298.15 K (Hartree): -418.045482
Free energy at 298.15 K (Hartree): -418.088072
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1719.165071994
Atomization energy at 298.15 K (kcal/mol): -1729.0301409831
Atomization enthalpy at 298.15 K (kcal/mol): -1738.513056991
Atomization free energy at 298.15 K (kcal/mol): -1603.554068852