Molecule SMILES: CC1=C(OC=N)C=NO1
Rotational constants A, B, C (GHz): 3.30184, 1.12353, 0.86478
Dipole moment mu (Debye): 1.8899
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1275.7081
Zero-point vibrational energy (Hartree): 0.11167
Internal energy at 0 K (Hartree): -453.93208
Internal energy at 298.15 K (Hartree): -453.923624
Enthalpy at 298.15 K (Hartree): -453.92268
Free energy at 298.15 K (Hartree): -453.966399
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1505.834602318
Atomization energy at 298.15 K (kcal/mol): -1513.8598149191
Atomization enthalpy at 298.15 K (kcal/mol): -1522.1567389171
Atomization free energy at 298.15 K (kcal/mol): -1403.9848715461