Molecule SMILES: Cc1c2c([nH]n1)CCC2
Rotational constants A, B, C (GHz): 3.0981, 1.48753, 1.0346
Dipole moment mu (Debye): 2.3342
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1164.0668
Zero-point vibrational energy (Hartree): 0.162751
Internal energy at 0 K (Hartree): -382.111442
Internal energy at 298.15 K (Hartree): -382.103455
Enthalpy at 298.15 K (Hartree): -382.102511
Free energy at 298.15 K (Hartree): -382.143996
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1891.052337274
Atomization energy at 298.15 K (kcal/mol): -1902.92731759
Atomization enthalpy at 298.15 K (kcal/mol): -1913.596225608
Atomization free energy at 298.15 K (kcal/mol): -1761.8651769171