Molecule SMILES: COCc1ncno1
Rotational constants A, B, C (GHz): 7.30185, 1.16907, 1.05473
Dipole moment mu (Debye): 2.6375
Isotropic polarizability alpha (Bohr^3): 59.86
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1085.6971
Zero-point vibrational energy (Hartree): 0.107287
Internal energy at 0 K (Hartree): -415.84114
Internal energy at 298.15 K (Hartree): -415.833706
Enthalpy at 298.15 K (Hartree): -415.832762
Free energy at 298.15 K (Hartree): -415.874209
Heat capacity at 298.15 K (cal/mol K): 24.985
Atomization energy at 0 K (kcal/mol): -1352.616984806
Atomization energy at 298.15 K (kcal/mol): -1360.3943313521
Atomization enthalpy at 298.15 K (kcal/mol): -1368.098886854
Atomization free energy at 298.15 K (kcal/mol): -1259.109986189