Molecule SMILES: Cc1c(cn[nH]1)C2CC2
Rotational constants A, B, C (GHz): 2.92791, 1.26705, 0.95668
Dipole moment mu (Debye): 2.6525
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1257.7216
Zero-point vibrational energy (Hartree): 0.160897
Internal energy at 0 K (Hartree): -382.086831
Internal energy at 298.15 K (Hartree): -382.078124
Enthalpy at 298.15 K (Hartree): -382.07718
Free energy at 298.15 K (Hartree): -382.121727
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1875.608713275
Atomization energy at 298.15 K (kcal/mol): -1887.031887111
Atomization enthalpy at 298.15 K (kcal/mol): -1897.700795129
Atomization free energy at 298.15 K (kcal/mol): -1747.8911789961