Molecule SMILES: CC1CNCC(=O)C1
Rotational constants A, B, C (GHz): 3.17107, 1.72328, 1.20926
Dipole moment mu (Debye): 2.5796
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1018.8969
Zero-point vibrational energy (Hartree): 0.16702
Internal energy at 0 K (Hartree): -365.08969
Internal energy at 298.15 K (Hartree): -365.081807
Enthalpy at 298.15 K (Hartree): -365.080863
Free energy at 298.15 K (Hartree): -365.121865
Heat capacity at 298.15 K (cal/mol K): 30.052
Atomization energy at 0 K (kcal/mol): -1793.179131035
Atomization energy at 298.15 K (kcal/mol): -1805.1187447781
Atomization enthalpy at 298.15 K (kcal/mol): -1815.788280305
Atomization free energy at 298.15 K (kcal/mol): -1666.247865533