Molecule SMILES: COCc1ncco1
Rotational constants A, B, C (GHz): 6.9655, 1.16475, 1.05637
Dipole moment mu (Debye): 1.334
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1106.7688
Zero-point vibrational energy (Hartree): 0.119269
Internal energy at 0 K (Hartree): -399.813716
Internal energy at 298.15 K (Hartree): -399.806192
Enthalpy at 298.15 K (Hartree): -399.805248
Free energy at 298.15 K (Hartree): -399.846594
Heat capacity at 298.15 K (cal/mol K): 25.979
Atomization energy at 0 K (kcal/mol): -1484.012349334
Atomization energy at 298.15 K (kcal/mol): -1492.6224003231
Atomization enthalpy at 298.15 K (kcal/mol): -1500.91995183
Atomization free energy at 298.15 K (kcal/mol): -1384.008122531