Molecule SMILES: O=C1CC2CC3CN1C23
Rotational constants A, B, C (GHz): 2.80528, 1.99791, 1.52194
Dipole moment mu (Debye): 3.9228
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 905.4386
Zero-point vibrational energy (Hartree): 0.151096
Internal energy at 0 K (Hartree): -401.952568
Internal energy at 298.15 K (Hartree): -401.946066
Enthalpy at 298.15 K (Hartree): -401.945122
Free energy at 298.15 K (Hartree): -401.983313
Heat capacity at 298.15 K (cal/mol K): 26.916
Atomization energy at 0 K (kcal/mol): -1803.6284109031
Atomization energy at 298.15 K (kcal/mol): -1815.54668934
Atomization enthalpy at 298.15 K (kcal/mol): -1825.622601353
Atomization free energy at 298.15 K (kcal/mol): -1680.043650898