Molecule SMILES: Cc1c2c(no1)CCC2
Rotational constants A, B, C (GHz): 3.16343, 1.49128, 1.04636
Dipole moment mu (Debye): 3.4933
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1141.3613
Zero-point vibrational energy (Hartree): 0.149522
Internal energy at 0 K (Hartree): -401.967177
Internal energy at 298.15 K (Hartree): -401.959382
Enthalpy at 298.15 K (Hartree): -401.958438
Free energy at 298.15 K (Hartree): -401.999729
Heat capacity at 298.15 K (cal/mol K): 29.49
Atomization energy at 0 K (kcal/mol): -1812.7956898841
Atomization energy at 298.15 K (kcal/mol): -1823.9025991841
Atomization enthalpy at 298.15 K (kcal/mol): -1833.978511197
Atomization free energy at 298.15 K (kcal/mol): -1690.3448386421