Molecule SMILES: CNc1c(c[nH]n1)CO
Rotational constants A, B, C (GHz): 2.72797, 1.21279, 0.85035
Dipole moment mu (Debye): 1.7407
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1332.056
Zero-point vibrational energy (Hartree): 0.148556
Internal energy at 0 K (Hartree): -435.270873
Internal energy at 298.15 K (Hartree): -435.261382
Enthalpy at 298.15 K (Hartree): -435.260438
Free energy at 298.15 K (Hartree): -435.306251
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -1705.816700546
Atomization energy at 298.15 K (kcal/mol): -1715.858099564
Atomization enthalpy at 298.15 K (kcal/mol): -1725.934011577
Atomization free energy at 298.15 K (kcal/mol): -1584.5229759