Molecule SMILES: COCc1cn[nH]c1N
Rotational constants A, B, C (GHz): 3.50384, 1.08032, 0.85134
Dipole moment mu (Debye): 3.0396
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1340.5225
Zero-point vibrational energy (Hartree): 0.149198
Internal energy at 0 K (Hartree): -435.270495
Internal energy at 298.15 K (Hartree): -435.261445
Enthalpy at 298.15 K (Hartree): -435.260501
Free energy at 298.15 K (Hartree): -435.304592
Heat capacity at 298.15 K (cal/mol K): 32.815
Atomization energy at 0 K (kcal/mol): -1705.579502144
Atomization energy at 298.15 K (kcal/mol): -1715.897632631
Atomization enthalpy at 298.15 K (kcal/mol): -1725.973544644
Atomization free energy at 298.15 K (kcal/mol): -1583.481938469