Molecule SMILES: OCC12CC3=CCN1C23
Rotational constants A, B, C (GHz): 3.28552, 1.43499, 1.26773
Dipole moment mu (Debye): 1.0701
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1037.42
Zero-point vibrational energy (Hartree): 0.147798
Internal energy at 0 K (Hartree): -401.814558
Internal energy at 298.15 K (Hartree): -401.806914
Enthalpy at 298.15 K (Hartree): -401.80597
Free energy at 298.15 K (Hartree): -401.846894
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1717.025893813
Atomization energy at 298.15 K (kcal/mol): -1728.227556972
Atomization enthalpy at 298.15 K (kcal/mol): -1738.303468985
Atomization free energy at 298.15 K (kcal/mol): -1594.4395006271