Molecule SMILES: Cc1c(n[nH]n1)C(C)C
Rotational constants A, B, C (GHz): 2.49584, 1.28449, 1.04663
Dipole moment mu (Debye): 0.4995
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1256.4096
Zero-point vibrational energy (Hartree): 0.171391
Internal energy at 0 K (Hartree): -399.3563
Internal energy at 298.15 K (Hartree): -399.346664
Enthalpy at 298.15 K (Hartree): -399.34572
Free energy at 298.15 K (Hartree): -399.392091
Heat capacity at 298.15 K (cal/mol K): 34.543
Atomization energy at 0 K (kcal/mol): -1895.756144738
Atomization energy at 298.15 K (kcal/mol): -1907.484287948
Atomization enthalpy at 298.15 K (kcal/mol): -1918.746191971
Atomization free energy at 298.15 K (kcal/mol): -1761.6066432091