Molecule SMILES: COCc1[nH]c(cn1)N
Rotational constants A, B, C (GHz): 4.12415, 0.90251, 0.75314
Dipole moment mu (Debye): 2.6825
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1501.5302
Zero-point vibrational energy (Hartree): 0.148616
Internal energy at 0 K (Hartree): -435.287252
Internal energy at 298.15 K (Hartree): -435.277912
Enthalpy at 298.15 K (Hartree): -435.276968
Free energy at 298.15 K (Hartree): -435.322418
Heat capacity at 298.15 K (cal/mol K): 32.94
Atomization energy at 0 K (kcal/mol): -1716.0946704571
Atomization energy at 298.15 K (kcal/mol): -1726.2308233341
Atomization enthalpy at 298.15 K (kcal/mol): -1736.306735347
Atomization free energy at 298.15 K (kcal/mol): -1594.667913903