Molecule SMILES: Cc1c(c[nH]c1N)CO
Rotational constants A, B, C (GHz): 3.09389, 1.15125, 0.85171
Dipole moment mu (Debye): 1.13
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1339.2884
Zero-point vibrational energy (Hartree): 0.159039
Internal energy at 0 K (Hartree): -419.235648
Internal energy at 298.15 K (Hartree): -419.225487
Enthalpy at 298.15 K (Hartree): -419.224543
Free energy at 298.15 K (Hartree): -419.271633
Heat capacity at 298.15 K (cal/mol K): 36.059
Atomization energy at 0 K (kcal/mol): -1832.316867365
Atomization energy at 298.15 K (kcal/mol): -1842.827015606
Atomization enthalpy at 298.15 K (kcal/mol): -1853.495923624
Atomization free energy at 298.15 K (kcal/mol): -1705.0266667151