Molecule SMILES: OCCC12CC3CN1C23
Rotational constants A, B, C (GHz): 4.28042, 0.94288, 0.92008
Dipole moment mu (Debye): 1.8616
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1343.5965
Zero-point vibrational energy (Hartree): 0.17169
Internal energy at 0 K (Hartree): -403.075627
Internal energy at 298.15 K (Hartree): -403.067339
Enthalpy at 298.15 K (Hartree): -403.066395
Free energy at 298.15 K (Hartree): -403.10903
Heat capacity at 298.15 K (cal/mol K): 31.836
Atomization energy at 0 K (kcal/mol): -1880.5064210201
Atomization energy at 298.15 K (kcal/mol): -1893.0810738711
Atomization enthalpy at 298.15 K (kcal/mol): -1904.342977894
Atomization free energy at 298.15 K (kcal/mol): -1745.218618165