Molecule SMILES: CC1NC1C1=CC=NO1
Rotational constants A, B, C (GHz): 3.80777, 1.15402, 1.03374
Dipole moment mu (Debye): 4.2065
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1186.3168
Zero-point vibrational energy (Hartree): 0.137058
Internal energy at 0 K (Hartree): -417.978072
Internal energy at 298.15 K (Hartree): -417.970189
Enthalpy at 298.15 K (Hartree): -417.969245
Free energy at 298.15 K (Hartree): -418.011144
Heat capacity at 298.15 K (cal/mol K): 29.375
Atomization energy at 0 K (kcal/mol): -1671.0282290951
Atomization energy at 298.15 K (kcal/mol): -1681.1907373501
Atomization enthalpy at 298.15 K (kcal/mol): -1690.673653358
Atomization free energy at 298.15 K (kcal/mol): -1555.2810565001