Molecule SMILES: Cc1c[nH]c(c1NC)O
Rotational constants A, B, C (GHz): 1.92594, 1.76978, 0.98009
Dipole moment mu (Debye): 0.3871
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1220.5991
Zero-point vibrational energy (Hartree): 0.159417
Internal energy at 0 K (Hartree): -419.233092
Internal energy at 298.15 K (Hartree): -419.22344
Enthalpy at 298.15 K (Hartree): -419.222496
Free energy at 298.15 K (Hartree): -419.267415
Heat capacity at 298.15 K (cal/mol K): 35.523
Atomization energy at 0 K (kcal/mol): -1830.712954361
Atomization energy at 298.15 K (kcal/mol): -1841.542504683
Atomization enthalpy at 298.15 K (kcal/mol): -1852.211412701
Atomization free energy at 298.15 K (kcal/mol): -1702.379833753