Molecule SMILES: CN=c1[nH]c(no1)C=O
Rotational constants A, B, C (GHz): 6.99188, 0.87579, 0.78216
Dipole moment mu (Debye): 3.3858
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.1382
Electronic spatial extent r2 (Bohr^2): 1378.3882
Zero-point vibrational energy (Hartree): 0.099115
Internal energy at 0 K (Hartree): -469.987709
Internal energy at 298.15 K (Hartree): -469.978936
Enthalpy at 298.15 K (Hartree): -469.977992
Free energy at 298.15 K (Hartree): -470.022402
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1392.138129135
Atomization energy at 298.15 K (kcal/mol): -1399.07524113
Atomization enthalpy at 298.15 K (kcal/mol): -1406.779169123
Atomization free energy at 298.15 K (kcal/mol): -1296.900460696