Molecule SMILES: O=C1C=CCCC2CN12
Rotational constants A, B, C (GHz): 2.33735, 1.92385, 1.17651
Dipole moment mu (Debye): 4.2039
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1048.1693
Zero-point vibrational energy (Hartree): 0.15002
Internal energy at 0 K (Hartree): -401.964622
Internal energy at 298.15 K (Hartree): -401.9572
Enthalpy at 298.15 K (Hartree): -401.956256
Free energy at 298.15 K (Hartree): -401.996389
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1811.1924043891
Atomization energy at 298.15 K (kcal/mol): -1822.5333745461
Atomization enthalpy at 298.15 K (kcal/mol): -1832.609286559
Atomization free energy at 298.15 K (kcal/mol): -1688.2489585821