Molecule SMILES: COCC1CN1CC=O
Rotational constants A, B, C (GHz): 2.48874, 0.93441, 0.75069
Dipole moment mu (Debye): 3.9484
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1547.5602
Zero-point vibrational energy (Hartree): 0.167786
Internal energy at 0 K (Hartree): -440.240408
Internal energy at 298.15 K (Hartree): -440.230205
Enthalpy at 298.15 K (Hartree): -440.229261
Free energy at 298.15 K (Hartree): -440.277112
Heat capacity at 298.15 K (cal/mol K): 35.024
Atomization energy at 0 K (kcal/mol): -1847.232128786
Atomization energy at 298.15 K (kcal/mol): -1858.604474393
Atomization enthalpy at 298.15 K (kcal/mol): -1869.866378416
Atomization free energy at 298.15 K (kcal/mol): -1713.7597094681