Molecule SMILES: CCc1ccn2c1CC2
Rotational constants A, B, C (GHz): 3.16378, 1.2423, 0.96505
Dipole moment mu (Debye): 1.9604
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1281.4718
Zero-point vibrational energy (Hartree): 0.172461
Internal energy at 0 K (Hartree): -366.022046
Internal energy at 298.15 K (Hartree): -366.01343
Enthalpy at 298.15 K (Hartree): -366.012485
Free energy at 298.15 K (Hartree): -366.056514
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1983.559714054
Atomization energy at 298.15 K (kcal/mol): -1995.9291714621
Atomization enthalpy at 298.15 K (kcal/mol): -2007.190447976
Atomization free energy at 298.15 K (kcal/mol): -1849.1962319561