Molecule SMILES: c1noc(=NCC#N)o1
Rotational constants A, B, C (GHz): 4.35243, 1.0237, 0.93064
Dipole moment mu (Debye): 4.6943
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1189.7648
Zero-point vibrational energy (Hartree): 0.077478
Internal energy at 0 K (Hartree): -468.784158
Internal energy at 298.15 K (Hartree): -468.776649
Enthalpy at 298.15 K (Hartree): -468.775705
Free energy at 298.15 K (Hartree): -468.817934
Heat capacity at 298.15 K (cal/mol K): 25.8
Atomization energy at 0 K (kcal/mol): -1264.75066459
Atomization energy at 298.15 K (kcal/mol): -1270.703842473
Atomization enthalpy at 298.15 K (kcal/mol): -1277.221778456
Atomization free energy at 298.15 K (kcal/mol): -1182.30853217