Molecule SMILES: Cc1c[nH]cc1C2CC2
Rotational constants A, B, C (GHz): 2.77146, 1.34038, 0.96229
Dipole moment mu (Debye): 1.6216
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1256.5677
Zero-point vibrational energy (Hartree): 0.172147
Internal energy at 0 K (Hartree): -366.041776
Internal energy at 298.15 K (Hartree): -366.032957
Enthalpy at 298.15 K (Hartree): -366.032013
Free energy at 298.15 K (Hartree): -366.075794
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -1995.940466624
Atomization energy at 298.15 K (kcal/mol): -2008.1825397051
Atomization enthalpy at 298.15 K (kcal/mol): -2019.444443728
Atomization free energy at 298.15 K (kcal/mol): -1861.294605476