Molecule SMILES: COCC1(CN1C)C=O
Rotational constants A, B, C (GHz): 1.97384, 1.55382, 1.04403
Dipole moment mu (Debye): 2.088
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1218.7793
Zero-point vibrational energy (Hartree): 0.167769
Internal energy at 0 K (Hartree): -440.245517
Internal energy at 298.15 K (Hartree): -440.235273
Enthalpy at 298.15 K (Hartree): -440.234329
Free energy at 298.15 K (Hartree): -440.2815
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -1850.4380722671
Atomization energy at 298.15 K (kcal/mol): -1861.7846900051
Atomization enthalpy at 298.15 K (kcal/mol): -1873.046594028
Atomization free energy at 298.15 K (kcal/mol): -1716.51321896