Molecule SMILES: CC1CNCC(=O)N1
Rotational constants A, B, C (GHz): 3.12342, 1.84439, 1.23716
Dipole moment mu (Debye): 3.8604
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 983.907
Zero-point vibrational energy (Hartree): 0.156443
Internal energy at 0 K (Hartree): -381.160362
Internal energy at 298.15 K (Hartree): -381.15263
Enthalpy at 298.15 K (Hartree): -381.151686
Free energy at 298.15 K (Hartree): -381.192434
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -1688.9222757391
Atomization energy at 298.15 K (kcal/mol): -1700.067463088
Atomization enthalpy at 298.15 K (kcal/mol): -1710.14400261
Atomization free energy at 298.15 K (kcal/mol): -1568.303750777