Molecule SMILES: c1c2c(co1)CCC2
Rotational constants A, B, C (GHz): 4.6815, 1.95306, 1.42828
Dipole moment mu (Debye): 1.2248
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 850.6709
Zero-point vibrational energy (Hartree): 0.134099
Internal energy at 0 K (Hartree): -346.641374
Internal energy at 298.15 K (Hartree): -346.635287
Enthalpy at 298.15 K (Hartree): -346.634343
Free energy at 298.15 K (Hartree): -346.67145
Heat capacity at 298.15 K (cal/mol K): 24.351
Atomization energy at 0 K (kcal/mol): -1661.146217363
Atomization energy at 298.15 K (kcal/mol): -1671.5478065471
Atomization enthalpy at 298.15 K (kcal/mol): -1680.438354059
Atomization free energy at 298.15 K (kcal/mol): -1553.262360047