Molecule SMILES: COc1cnoc1C=O
Rotational constants A, B, C (GHz): 2.74746, 1.33786, 0.90495
Dipole moment mu (Debye): 6.2139
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1203.3654
Zero-point vibrational energy (Hartree): 0.099927
Internal energy at 0 K (Hartree): -473.804503
Internal energy at 298.15 K (Hartree): -473.796404
Enthalpy at 298.15 K (Hartree): -473.79546
Free energy at 298.15 K (Hartree): -473.837892
Heat capacity at 298.15 K (cal/mol K): 28.165
Atomization energy at 0 K (kcal/mol): -1438.0498251201
Atomization energy at 298.15 K (kcal/mol): -1445.41050569
Atomization enthalpy at 298.15 K (kcal/mol): -1453.114433683
Atomization free energy at 298.15 K (kcal/mol): -1342.3540751111