Molecule SMILES: CC1=COC(OC=N)=N1
Rotational constants A, B, C (GHz): 6.82434, 0.87384, 0.78245
Dipole moment mu (Debye): 4.0984
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1410.4474
Zero-point vibrational energy (Hartree): 0.112203
Internal energy at 0 K (Hartree): -453.974223
Internal energy at 298.15 K (Hartree): -453.96585
Enthalpy at 298.15 K (Hartree): -453.964906
Free energy at 298.15 K (Hartree): -454.008251
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1532.2797141051
Atomization energy at 298.15 K (kcal/mol): -1540.357009953
Atomization enthalpy at 298.15 K (kcal/mol): -1548.653933951
Atomization free energy at 298.15 K (kcal/mol): -1430.247378214