Molecule SMILES: COCc1conc1N
Rotational constants A, B, C (GHz): 3.49678, 1.08093, 0.85917
Dipole moment mu (Debye): 4.1486
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1319.072
Zero-point vibrational energy (Hartree): 0.136359
Internal energy at 0 K (Hartree): -455.126509
Internal energy at 298.15 K (Hartree): -455.11782
Enthalpy at 298.15 K (Hartree): -455.116876
Free energy at 298.15 K (Hartree): -455.160293
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1627.4979297651
Atomization energy at 298.15 K (kcal/mol): -1637.154038257
Atomization enthalpy at 298.15 K (kcal/mol): -1646.636954265
Atomization free energy at 298.15 K (kcal/mol): -1511.9415199061