Molecule SMILES: c1c2c(no1)C=CCC2
Rotational constants A, B, C (GHz): 3.61117, 1.56246, 1.12155
Dipole moment mu (Debye): 3.7231
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1032.4704
Zero-point vibrational energy (Hartree): 0.127751
Internal energy at 0 K (Hartree): -400.766136
Internal energy at 298.15 K (Hartree): -400.759575
Enthalpy at 298.15 K (Hartree): -400.758631
Free energy at 298.15 K (Hartree): -400.797042
Heat capacity at 298.15 K (cal/mol K): 26.249
Atomization energy at 0 K (kcal/mol): -1686.9832729291
Atomization energy at 298.15 K (kcal/mol): -1697.087422847
Atomization enthalpy at 298.15 K (kcal/mol): -1705.97734285
Atomization free energy at 298.15 K (kcal/mol): -1576.870503645