Molecule SMILES: COCc1cnoc1N
Rotational constants A, B, C (GHz): 3.56441, 1.08175, 0.85486
Dipole moment mu (Debye): 4.3278
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1320.5665
Zero-point vibrational energy (Hartree): 0.136113
Internal energy at 0 K (Hartree): -455.128374
Internal energy at 298.15 K (Hartree): -455.119594
Enthalpy at 298.15 K (Hartree): -455.11865
Free energy at 298.15 K (Hartree): -455.162313
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1628.6682340501
Atomization energy at 298.15 K (kcal/mol): -1638.2672392231
Atomization enthalpy at 298.15 K (kcal/mol): -1647.7501552311
Atomization free energy at 298.15 K (kcal/mol): -1513.209088086