Molecule SMILES: CC1=CC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.14689, 1.85955, 1.29416
Dipole moment mu (Debye): 3.8308
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 896.8139
Zero-point vibrational energy (Hartree): 0.108771
Internal energy at 0 K (Hartree): -378.760379
Internal energy at 298.15 K (Hartree): -378.753541
Enthalpy at 298.15 K (Hartree): -378.752597
Free energy at 298.15 K (Hartree): -378.791476
Heat capacity at 298.15 K (cal/mol K): 25.351
Atomization energy at 0 K (kcal/mol): -1438.61458322
Atomization energy at 298.15 K (kcal/mol): -1446.766552639
Atomization enthalpy at 298.15 K (kcal/mol): -1454.471108141
Atomization free energy at 298.15 K (kcal/mol): -1344.126160527