Molecule SMILES: O=C1CC2CN12
Rotational constants A, B, C (GHz): 7.87898, 3.80242, 3.00635
Dipole moment mu (Debye): 3.8131
Isotropic polarizability alpha (Bohr^3): 46.41
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 448.6348
Zero-point vibrational energy (Hartree): 0.085415
Internal energy at 0 K (Hartree): -285.267165
Internal energy at 298.15 K (Hartree): -285.2623
Enthalpy at 298.15 K (Hartree): -285.261356
Free energy at 298.15 K (Hartree): -285.29523
Heat capacity at 298.15 K (cal/mol K): 17.971
Atomization energy at 0 K (kcal/mol): -1085.761252448
Atomization energy at 298.15 K (kcal/mol): -1092.485011383
Atomization enthalpy at 298.15 K (kcal/mol): -1098.411833888
Atomization free energy at 298.15 K (kcal/mol): -1014.618047082