Molecule SMILES: Cc1c2c(co1)CCC2
Rotational constants A, B, C (GHz): 3.1135, 1.47541, 1.03397
Dipole moment mu (Debye): 1.0091
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1166.2393
Zero-point vibrational energy (Hartree): 0.161478
Internal energy at 0 K (Hartree): -385.939484
Internal energy at 298.15 K (Hartree): -385.931596
Enthalpy at 298.15 K (Hartree): -385.930651
Free energy at 298.15 K (Hartree): -385.971913
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1944.0222544911
Atomization energy at 298.15 K (kcal/mol): -1955.9599857071
Atomization enthalpy at 298.15 K (kcal/mol): -1966.628266216
Atomization free energy at 298.15 K (kcal/mol): -1815.116845675