Molecule SMILES: CC1CNCC(=O)C=C1
Rotational constants A, B, C (GHz): 2.89991, 1.22115, 0.92258
Dipole moment mu (Debye): 3.7197
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1291.1421
Zero-point vibrational energy (Hartree): 0.172336
Internal energy at 0 K (Hartree): -403.167086
Internal energy at 298.15 K (Hartree): -403.158341
Enthalpy at 298.15 K (Hartree): -403.157397
Free energy at 298.15 K (Hartree): -403.20099
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1937.897766651
Atomization energy at 298.15 K (kcal/mol): -1950.1856478891
Atomization enthalpy at 298.15 K (kcal/mol): -1961.447551912
Atomization free energy at 298.15 K (kcal/mol): -1802.924345805