Molecule SMILES: COCc1cnnnn1
Rotational constants A, B, C (GHz): 5.2851, 0.94004, 0.80619
Dipole moment mu (Debye): 5.7735
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1355.9571
Zero-point vibrational energy (Hartree): 0.111035
Internal energy at 0 K (Hartree): -450.053941
Internal energy at 298.15 K (Hartree): -450.045574
Enthalpy at 298.15 K (Hartree): -450.04463
Free energy at 298.15 K (Hartree): -450.088209
Heat capacity at 298.15 K (cal/mol K): 28.583
Atomization energy at 0 K (kcal/mol): -1421.4283667281
Atomization energy at 298.15 K (kcal/mol): -1429.508800121
Atomization enthalpy at 298.15 K (kcal/mol): -1437.805724119
Atomization free energy at 298.15 K (kcal/mol): -1319.1864428311