Molecule SMILES: Cc1c(onn1)C(C)C
Rotational constants A, B, C (GHz): 2.51122, 1.29415, 1.05677
Dipole moment mu (Debye): 4.1415
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1235.5061
Zero-point vibrational energy (Hartree): 0.157388
Internal energy at 0 K (Hartree): -419.209715
Internal energy at 298.15 K (Hartree): -419.200153
Enthalpy at 298.15 K (Hartree): -419.199209
Free energy at 298.15 K (Hartree): -419.244819
Heat capacity at 298.15 K (cal/mol K): 34.117
Atomization energy at 0 K (kcal/mol): -1816.0436764681
Atomization energy at 298.15 K (kcal/mol): -1826.9297026001
Atomization enthalpy at 298.15 K (kcal/mol): -1837.598610618
Atomization free energy at 298.15 K (kcal/mol): -1688.2006403891