Molecule SMILES: O=CN1CC2C=CCC12
Rotational constants A, B, C (GHz): 3.72416, 1.21847, 1.04878
Dipole moment mu (Debye): 4.2264
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1154.848
Zero-point vibrational energy (Hartree): 0.149655
Internal energy at 0 K (Hartree): -401.971569
Internal energy at 298.15 K (Hartree): -401.963949
Enthalpy at 298.15 K (Hartree): -401.963005
Free energy at 298.15 K (Hartree): -402.004415
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1815.551709412
Atomization energy at 298.15 K (kcal/mol): -1826.7684327871
Atomization enthalpy at 298.15 K (kcal/mol): -1836.8443448
Atomization free energy at 298.15 K (kcal/mol): -1693.285345816