Molecule SMILES: c1c(c([nH]n1)N)O
Rotational constants A, B, C (GHz): 3.82106, 3.36361, 1.80201
Dipole moment mu (Debye): 1.9155
Isotropic polarizability alpha (Bohr^3): 51.95
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 645.2745
Zero-point vibrational energy (Hartree): 0.091965
Internal energy at 0 K (Hartree): -356.698196
Internal energy at 298.15 K (Hartree): -356.691421
Enthalpy at 298.15 K (Hartree): -356.690477
Free energy at 298.15 K (Hartree): -356.728943
Heat capacity at 298.15 K (cal/mol K): 23.989
Atomization energy at 0 K (kcal/mol): -1154.838070677
Atomization energy at 298.15 K (kcal/mol): -1161.251212657
Atomization enthalpy at 298.15 K (kcal/mol): -1167.770403658
Atomization free energy at 298.15 K (kcal/mol): -1075.634512206