Molecule SMILES: CCN=C1CC(CO)O1
Rotational constants A, B, C (GHz): 3.41104, 0.80995, 0.71598
Dipole moment mu (Debye): 0.9006
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1642.7035
Zero-point vibrational energy (Hartree): 0.169822
Internal energy at 0 K (Hartree): -440.28196
Internal energy at 298.15 K (Hartree): -440.272193
Enthalpy at 298.15 K (Hartree): -440.271249
Free energy at 298.15 K (Hartree): -440.318055
Heat capacity at 298.15 K (cal/mol K): 34.858
Atomization energy at 0 K (kcal/mol): -1873.3063827541
Atomization energy at 298.15 K (kcal/mol): -1884.9523222851
Atomization enthalpy at 298.15 K (kcal/mol): -1896.214226308
Atomization free energy at 298.15 K (kcal/mol): -1739.4518104551