Molecule SMILES: CC1NCC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 2.70966, 1.3408, 0.94326
Dipole moment mu (Debye): 3.5175
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1273.6829
Zero-point vibrational energy (Hartree): 0.171008
Internal energy at 0 K (Hartree): -403.183578
Internal energy at 298.15 K (Hartree): -403.174505
Enthalpy at 298.15 K (Hartree): -403.173561
Free energy at 298.15 K (Hartree): -403.217254
Heat capacity at 298.15 K (cal/mol K): 34.186
Atomization energy at 0 K (kcal/mol): -1948.246645079
Atomization energy at 298.15 K (kcal/mol): -1960.3287033651
Atomization enthalpy at 298.15 K (kcal/mol): -1971.590607388
Atomization free energy at 298.15 K (kcal/mol): -1813.130152181