Molecule SMILES: CCN=C(CCO)OC
Rotational constants A, B, C (GHz): 2.27174, 0.87655, 0.66865
Dipole moment mu (Debye): 1.9265
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1734.2345
Zero-point vibrational energy (Hartree): 0.191152
Internal energy at 0 K (Hartree): -441.472724
Internal energy at 298.15 K (Hartree): -441.461261
Enthalpy at 298.15 K (Hartree): -441.460317
Free energy at 298.15 K (Hartree): -441.510929
Heat capacity at 298.15 K (cal/mol K): 39.35
Atomization energy at 0 K (kcal/mol): -1992.6698897161
Atomization energy at 298.15 K (kcal/mol): -2005.028679471
Atomization enthalpy at 298.15 K (kcal/mol): -2017.476575504
Atomization free energy at 298.15 K (kcal/mol): -1846.768399635