Molecule SMILES: Cc1nc([nH]n1)CO
Rotational constants A, B, C (GHz): 6.85376, 1.2768, 1.09095
Dipole moment mu (Debye): 3.2623
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1053.387
Zero-point vibrational energy (Hartree): 0.119752
Internal energy at 0 K (Hartree): -396.011894
Internal energy at 298.15 K (Hartree): -396.003765
Enthalpy at 298.15 K (Hartree): -396.00282
Free energy at 298.15 K (Hartree): -396.046543
Heat capacity at 298.15 K (cal/mol K): 27.768
Atomization energy at 0 K (kcal/mol): -1447.495718097
Atomization energy at 298.15 K (kcal/mol): -1455.725498632
Atomization enthalpy at 298.15 K (kcal/mol): -1464.02242263
Atomization free energy at 298.15 K (kcal/mol): -1348.242619567