Molecule SMILES: c1c[nH]c2c1C=CCC2
Rotational constants A, B, C (GHz): 3.55547, 1.5486, 1.10777
Dipole moment mu (Debye): 2.1671
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1075.2927
Zero-point vibrational energy (Hartree): 0.151864
Internal energy at 0 K (Hartree): -364.87199
Internal energy at 298.15 K (Hartree): -364.864968
Enthalpy at 298.15 K (Hartree): -364.864024
Free energy at 298.15 K (Hartree): -364.903123
Heat capacity at 298.15 K (cal/mol K): 28.793
Atomization energy at 0 K (kcal/mol): -1889.740843464
Atomization energy at 298.15 K (kcal/mol): -1901.3334447301
Atomization enthalpy at 298.15 K (kcal/mol): -1911.409356743
Atomization free energy at 298.15 K (kcal/mol): -1766.6555806231