Molecule SMILES: NC1=CC=C(OC=N)O1
Rotational constants A, B, C (GHz): 4.46641, 0.95649, 0.81558
Dipole moment mu (Debye): 3.6517
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1351.0945
Zero-point vibrational energy (Hartree): 0.112596
Internal energy at 0 K (Hartree): -453.959036
Internal energy at 298.15 K (Hartree): -453.950603
Enthalpy at 298.15 K (Hartree): -453.949659
Free energy at 298.15 K (Hartree): -453.993281
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1522.7497349221
Atomization energy at 298.15 K (kcal/mol): -1530.78938023
Atomization enthalpy at 298.15 K (kcal/mol): -1539.086304228
Atomization free energy at 298.15 K (kcal/mol): -1420.853568484