Molecule SMILES: CC1CNCC(=O)OC1
Rotational constants A, B, C (GHz): 2.97851, 1.23972, 0.94647
Dipole moment mu (Debye): 4.1525
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1260.6324
Zero-point vibrational energy (Hartree): 0.172619
Internal energy at 0 K (Hartree): -440.315215
Internal energy at 298.15 K (Hartree): -440.306553
Enthalpy at 298.15 K (Hartree): -440.305609
Free energy at 298.15 K (Hartree): -440.348562
Heat capacity at 298.15 K (cal/mol K): 33.009
Atomization energy at 0 K (kcal/mol): -1894.1741945491
Atomization energy at 298.15 K (kcal/mol): -1906.5135315251
Atomization enthalpy at 298.15 K (kcal/mol): -1917.775435548
Atomization free energy at 298.15 K (kcal/mol): -1758.5952275181