Molecule SMILES: N=C1NC=CC=CC1=O
Rotational constants A, B, C (GHz): 2.60385, 1.7262, 1.03804
Dipole moment mu (Debye): 6.2032
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1076.3548
Zero-point vibrational energy (Hartree): 0.115398
Internal energy at 0 K (Hartree): -416.837424
Internal energy at 298.15 K (Hartree): -416.830017
Enthalpy at 298.15 K (Hartree): -416.829072
Free energy at 298.15 K (Hartree): -416.870254
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1583.112963177
Atomization energy at 298.15 K (kcal/mol): -1591.797060228
Atomization enthalpy at 298.15 K (kcal/mol): -1600.093356717
Atomization free energy at 298.15 K (kcal/mol): -1480.584895176