Molecule SMILES: O=C1C=CCC1N1CC1
Rotational constants A, B, C (GHz): 3.01378, 1.421, 1.01882
Dipole moment mu (Debye): 3.1956
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1156.1528
Zero-point vibrational energy (Hartree): 0.148303
Internal energy at 0 K (Hartree): -401.94676
Internal energy at 298.15 K (Hartree): -401.938799
Enthalpy at 298.15 K (Hartree): -401.937855
Free energy at 298.15 K (Hartree): -401.980036
Heat capacity at 298.15 K (cal/mol K): 29.966
Atomization energy at 0 K (kcal/mol): -1799.983838631
Atomization energy at 298.15 K (kcal/mol): -1810.986581437
Atomization enthalpy at 298.15 K (kcal/mol): -1821.06249345
Atomization free energy at 298.15 K (kcal/mol): -1677.987303905