Molecule SMILES: CC1CNCC(=O)O1
Rotational constants A, B, C (GHz): 3.10834, 1.92869, 1.26682
Dipole moment mu (Debye): 3.9519
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 953.9498
Zero-point vibrational energy (Hartree): 0.143464
Internal energy at 0 K (Hartree): -401.033716
Internal energy at 298.15 K (Hartree): -401.026082
Enthalpy at 298.15 K (Hartree): -401.025138
Free energy at 298.15 K (Hartree): -401.06585
Heat capacity at 298.15 K (cal/mol K): 28.392
Atomization energy at 0 K (kcal/mol): -1621.7217094201
Atomization energy at 298.15 K (kcal/mol): -1632.039839907
Atomization enthalpy at 298.15 K (kcal/mol): -1641.5233834241
Atomization free energy at 298.15 K (kcal/mol): -1507.879654149