Molecule SMILES: CCN=COC(=O)C
Rotational constants A, B, C (GHz): 5.73193, 0.91826, 0.80323
Dipole moment mu (Debye): 0.1336
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1420.1048
Zero-point vibrational energy (Hartree): 0.139285
Internal energy at 0 K (Hartree): -401.038814
Internal energy at 298.15 K (Hartree): -401.029475
Enthalpy at 298.15 K (Hartree): -401.028531
Free energy at 298.15 K (Hartree): -401.073908
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1624.920750302
Atomization energy at 298.15 K (kcal/mol): -1634.168977944
Atomization enthalpy at 298.15 K (kcal/mol): -1643.652521461
Atomization free energy at 298.15 K (kcal/mol): -1512.936121671