Molecule SMILES: OCC12C=CC3C1CN23
Rotational constants A, B, C (GHz): 2.84818, 1.79703, 1.35821
Dipole moment mu (Debye): 2.3596
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 969.3993
Zero-point vibrational energy (Hartree): 0.149136
Internal energy at 0 K (Hartree): -401.855885
Internal energy at 298.15 K (Hartree): -401.848735
Enthalpy at 298.15 K (Hartree): -401.847791
Free energy at 298.15 K (Hartree): -401.887387
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1742.9589582561
Atomization energy at 298.15 K (kcal/mol): -1754.4706108611
Atomization enthalpy at 298.15 K (kcal/mol): -1764.546522874
Atomization free energy at 298.15 K (kcal/mol): -1619.8492225641