Molecule SMILES: Cc1c(non1)C(C)C
Rotational constants A, B, C (GHz): 2.48956, 1.35869, 1.00719
Dipole moment mu (Debye): 4.021
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1238.8919
Zero-point vibrational energy (Hartree): 0.157832
Internal energy at 0 K (Hartree): -419.191241
Internal energy at 298.15 K (Hartree): -419.181894
Enthalpy at 298.15 K (Hartree): -419.18095
Free energy at 298.15 K (Hartree): -419.22589
Heat capacity at 298.15 K (cal/mol K): 33.757
Atomization energy at 0 K (kcal/mol): -1804.451075202
Atomization energy at 298.15 K (kcal/mol): -1815.472015769
Atomization enthalpy at 298.15 K (kcal/mol): -1826.1409237871
Atomization free energy at 298.15 K (kcal/mol): -1676.322522528