Molecule SMILES: OCC12C3C=CC1CN23
Rotational constants A, B, C (GHz): 3.36519, 1.43201, 1.36311
Dipole moment mu (Debye): 1.3608
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1009.3935
Zero-point vibrational energy (Hartree): 0.14931
Internal energy at 0 K (Hartree): -401.896347
Internal energy at 298.15 K (Hartree): -401.888952
Enthalpy at 298.15 K (Hartree): -401.888007
Free energy at 298.15 K (Hartree): -401.928325
Heat capacity at 298.15 K (cal/mol K): 29.471
Atomization energy at 0 K (kcal/mol): -1768.3492274141
Atomization energy at 298.15 K (kcal/mol): -1779.7071403141
Atomization enthalpy at 298.15 K (kcal/mol): -1789.782424818
Atomization free energy at 298.15 K (kcal/mol): -1645.5381860061