Molecule SMILES: OC1CC1OCC1CN1
Rotational constants A, B, C (GHz): 3.63802, 0.88365, 0.8364
Dipole moment mu (Debye): 2.6352
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1451.5895
Zero-point vibrational energy (Hartree): 0.170182
Internal energy at 0 K (Hartree): -440.215447
Internal energy at 298.15 K (Hartree): -440.206175
Enthalpy at 298.15 K (Hartree): -440.205231
Free energy at 298.15 K (Hartree): -440.250516
Heat capacity at 298.15 K (cal/mol K): 34.149
Atomization energy at 0 K (kcal/mol): -1831.5688766371
Atomization energy at 298.15 K (kcal/mol): -1843.525433123
Atomization enthalpy at 298.15 K (kcal/mol): -1854.787337146
Atomization free energy at 298.15 K (kcal/mol): -1697.070480104