Molecule SMILES: c1c(ncnn1)CO
Rotational constants A, B, C (GHz): 5.35925, 1.58018, 1.2297
Dipole moment mu (Debye): 4.3854
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 905.8256
Zero-point vibrational energy (Hartree): 0.096616
Internal energy at 0 K (Hartree): -394.779471
Internal energy at 298.15 K (Hartree): -394.772554
Enthalpy at 298.15 K (Hartree): -394.77161
Free energy at 298.15 K (Hartree): -394.811245
Heat capacity at 298.15 K (cal/mol K): 24.275
Atomization energy at 0 K (kcal/mol): -1301.990813704
Atomization energy at 298.15 K (kcal/mol): -1309.204029659
Atomization enthalpy at 298.15 K (kcal/mol): -1316.315589156
Atomization free energy at 298.15 K (kcal/mol): -1214.3045885711