Molecule SMILES: CN=C1CCCOCO1
Rotational constants A, B, C (GHz): 3.30178, 1.18617, 0.94139
Dipole moment mu (Debye): 2.3783
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1283.1832
Zero-point vibrational energy (Hartree): 0.171909
Internal energy at 0 K (Hartree): -440.289746
Internal energy at 298.15 K (Hartree): -440.280794
Enthalpy at 298.15 K (Hartree): -440.27985
Free energy at 298.15 K (Hartree): -440.324022
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1878.192167828
Atomization energy at 298.15 K (kcal/mol): -1890.3495271941
Atomization enthalpy at 298.15 K (kcal/mol): -1901.611431217
Atomization free energy at 298.15 K (kcal/mol): -1743.1961566581