Molecule SMILES: Cc1c(n[nH]n1)C2CC2
Rotational constants A, B, C (GHz): 3.01509, 1.30082, 0.98487
Dipole moment mu (Debye): 0.6368
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1217.0128
Zero-point vibrational energy (Hartree): 0.149534
Internal energy at 0 K (Hartree): -398.133918
Internal energy at 298.15 K (Hartree): -398.125515
Enthalpy at 298.15 K (Hartree): -398.124571
Free energy at 298.15 K (Hartree): -398.167944
Heat capacity at 298.15 K (cal/mol K): 30.72
Atomization energy at 0 K (kcal/mol): -1756.552058214
Atomization energy at 298.15 K (kcal/mol): -1767.276814533
Atomization enthalpy at 298.15 K (kcal/mol): -1777.352726546
Atomization free energy at 298.15 K (kcal/mol): -1634.665965072