Molecule SMILES: c1c[nH]c(c1O)N
Rotational constants A, B, C (GHz): 3.72774, 3.33162, 1.77579
Dipole moment mu (Debye): 0.5059
Isotropic polarizability alpha (Bohr^3): 55.7
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 667.2553
Zero-point vibrational energy (Hartree): 0.103194
Internal energy at 0 K (Hartree): -340.656656
Internal energy at 298.15 K (Hartree): -340.64971
Enthalpy at 298.15 K (Hartree): -340.648766
Free energy at 298.15 K (Hartree): -340.687313
Heat capacity at 298.15 K (cal/mol K): 25.446
Atomization energy at 0 K (kcal/mol): -1277.375518161
Atomization energy at 298.15 K (kcal/mol): -1284.570536355
Atomization enthalpy at 298.15 K (kcal/mol): -1291.682723361
Atomization free energy at 298.15 K (kcal/mol): -1191.738109913