Molecule SMILES: c1c2c(c[nH]1)C=CCC2
Rotational constants A, B, C (GHz): 3.56523, 1.52699, 1.10071
Dipole moment mu (Debye): 1.9644
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1079.8858
Zero-point vibrational energy (Hartree): 0.151961
Internal energy at 0 K (Hartree): -364.87259
Internal energy at 298.15 K (Hartree): -364.865568
Enthalpy at 298.15 K (Hartree): -364.864624
Free energy at 298.15 K (Hartree): -364.90369
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1890.117348864
Atomization energy at 298.15 K (kcal/mol): -1901.70995013
Atomization enthalpy at 298.15 K (kcal/mol): -1911.785862143
Atomization free energy at 298.15 K (kcal/mol): -1767.011378226