Molecule SMILES: CCCN=C1OCC=C1
Rotational constants A, B, C (GHz): 5.82043, 0.71012, 0.64298
Dipole moment mu (Debye): 2.9355
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1773.9961
Zero-point vibrational energy (Hartree): 0.170705
Internal energy at 0 K (Hartree): -403.1749
Internal energy at 298.15 K (Hartree): -403.165691
Enthalpy at 298.15 K (Hartree): -403.164747
Free energy at 298.15 K (Hartree): -403.210927
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1942.801121977
Atomization energy at 298.15 K (kcal/mol): -1954.797839039
Atomization enthalpy at 298.15 K (kcal/mol): -1966.059743062
Atomization free energy at 298.15 K (kcal/mol): -1809.159902738