Molecule SMILES: C1NC1C1=CC=NO1
Rotational constants A, B, C (GHz): 6.26151, 1.46386, 1.29543
Dipole moment mu (Debye): 4.2419
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 916.9722
Zero-point vibrational energy (Hartree): 0.109139
Internal energy at 0 K (Hartree): -378.684136
Internal energy at 298.15 K (Hartree): -378.677667
Enthalpy at 298.15 K (Hartree): -378.676723
Free energy at 298.15 K (Hartree): -378.715425
Heat capacity at 298.15 K (cal/mol K): 23.773
Atomization energy at 0 K (kcal/mol): -1390.7714145331
Atomization energy at 298.15 K (kcal/mol): -1399.154934773
Atomization enthalpy at 298.15 K (kcal/mol): -1406.859490275
Atomization free energy at 298.15 K (kcal/mol): -1296.403473568