Molecule SMILES: O=C1CC2CC2N1
Rotational constants A, B, C (GHz): 5.97322, 2.45241, 2.02685
Dipole moment mu (Debye): 3.6599
Isotropic polarizability alpha (Bohr^3): 56.92
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 643.6915
Zero-point vibrational energy (Hartree): 0.115845
Internal energy at 0 K (Hartree): -324.608694
Internal energy at 298.15 K (Hartree): -324.603003
Enthalpy at 298.15 K (Hartree): -324.602059
Free energy at 298.15 K (Hartree): -324.638061
Heat capacity at 298.15 K (cal/mol K): 22.266
Atomization energy at 0 K (kcal/mol): -1395.8831028471
Atomization energy at 298.15 K (kcal/mol): -1404.754825089
Atomization enthalpy at 298.15 K (kcal/mol): -1412.4600081
Atomization free energy at 298.15 K (kcal/mol): -1303.058834022