Molecule SMILES: ON=C1CCC1N1CC1
Rotational constants A, B, C (GHz): 2.41421, 1.38054, 0.99633
Dipole moment mu (Debye): 0.741
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1220.0979
Zero-point vibrational energy (Hartree): 0.158542
Internal energy at 0 K (Hartree): -419.116433
Internal energy at 298.15 K (Hartree): -419.107603
Enthalpy at 298.15 K (Hartree): -419.106659
Free energy at 298.15 K (Hartree): -419.15049
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1757.50838193
Atomization energy at 298.15 K (kcal/mol): -1768.85374465
Atomization enthalpy at 298.15 K (kcal/mol): -1779.522652668
Atomization free energy at 298.15 K (kcal/mol): -1629.008343928