Molecule SMILES: OCC12CC1CC21CN1
Rotational constants A, B, C (GHz): 2.01644, 1.84263, 1.24871
Dipole moment mu (Debye): 2.1665
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1085.8996
Zero-point vibrational energy (Hartree): 0.171698
Internal energy at 0 K (Hartree): -403.084911
Internal energy at 298.15 K (Hartree): -403.076535
Enthalpy at 298.15 K (Hartree): -403.07559
Free energy at 298.15 K (Hartree): -403.117576
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -1886.332214576
Atomization energy at 298.15 K (kcal/mol): -1898.8516466351
Atomization enthalpy at 298.15 K (kcal/mol): -1910.112923149
Atomization free energy at 298.15 K (kcal/mol): -1750.5813100791