Molecule SMILES: COCc1cnco1
Rotational constants A, B, C (GHz): 7.41835, 1.12837, 0.99163
Dipole moment mu (Debye): 2.9272
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1137.1744
Zero-point vibrational energy (Hartree): 0.119125
Internal energy at 0 K (Hartree): -399.812752
Internal energy at 298.15 K (Hartree): -399.805102
Enthalpy at 298.15 K (Hartree): -399.804158
Free energy at 298.15 K (Hartree): -399.84613
Heat capacity at 298.15 K (cal/mol K): 26.027
Atomization energy at 0 K (kcal/mol): -1483.407430658
Atomization energy at 298.15 K (kcal/mol): -1491.938415513
Atomization enthalpy at 298.15 K (kcal/mol): -1500.23596702
Atomization free energy at 298.15 K (kcal/mol): -1383.7169583551