Molecule SMILES: CCn1nc(nn1)CO
Rotational constants A, B, C (GHz): 4.63139, 0.90715, 0.83167
Dipole moment mu (Debye): 3.5432
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1408.9785
Zero-point vibrational energy (Hartree): 0.13663
Internal energy at 0 K (Hartree): -451.314182
Internal energy at 298.15 K (Hartree): -451.305272
Enthalpy at 298.15 K (Hartree): -451.304327
Free energy at 298.15 K (Hartree): -451.349434
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1584.389316483
Atomization energy at 298.15 K (kcal/mol): -1593.906117977
Atomization enthalpy at 298.15 K (kcal/mol): -1603.388406476
Atomization free energy at 298.15 K (kcal/mol): -1469.39389967