Molecule SMILES: OCC1CN2CC2C=C1
Rotational constants A, B, C (GHz): 3.94964, 1.07354, 0.9087
Dipole moment mu (Debye): 2.0551
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1298.7788
Zero-point vibrational energy (Hartree): 0.172399
Internal energy at 0 K (Hartree): -403.118053
Internal energy at 298.15 K (Hartree): -403.109703
Enthalpy at 298.15 K (Hartree): -403.108759
Free energy at 298.15 K (Hartree): -403.151083
Heat capacity at 298.15 K (cal/mol K): 32.261
Atomization energy at 0 K (kcal/mol): -1907.129117854
Atomization energy at 298.15 K (kcal/mol): -1919.6648651471
Atomization enthalpy at 298.15 K (kcal/mol): -1930.92676917
Atomization free energy at 298.15 K (kcal/mol): -1771.607254142