Molecule SMILES: OCC12CCC3CN1C23
Rotational constants A, B, C (GHz): 3.23023, 1.42092, 1.24044
Dipole moment mu (Debye): 2.4936
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1076.647
Zero-point vibrational energy (Hartree): 0.173489
Internal energy at 0 K (Hartree): -403.110664
Internal energy at 298.15 K (Hartree): -403.103033
Enthalpy at 298.15 K (Hartree): -403.102088
Free energy at 298.15 K (Hartree): -403.142843
Heat capacity at 298.15 K (cal/mol K): 30.649
Atomization energy at 0 K (kcal/mol): -1902.4924538531
Atomization energy at 298.15 K (kcal/mol): -1915.479380117
Atomization enthalpy at 298.15 K (kcal/mol): -1926.740656631
Atomization free energy at 298.15 K (kcal/mol): -1766.4365799821