Molecule SMILES: O=C1C=CCC2CN12
Rotational constants A, B, C (GHz): 3.15394, 2.57279, 1.54875
Dipole moment mu (Debye): 4.39
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 798.2606
Zero-point vibrational energy (Hartree): 0.120894
Internal energy at 0 K (Hartree): -362.67125
Internal energy at 298.15 K (Hartree): -362.664782
Enthalpy at 298.15 K (Hartree): -362.663837
Free energy at 298.15 K (Hartree): -362.702081
Heat capacity at 298.15 K (cal/mol K): 24.729
Atomization energy at 0 K (kcal/mol): -1531.289504903
Atomization energy at 298.15 K (kcal/mol): -1540.5628329051
Atomization enthalpy at 298.15 K (kcal/mol): -1548.859756903
Atomization free energy at 298.15 K (kcal/mol): -1430.2567908491