Molecule SMILES: Cc1ncc(o1)C2CC2
Rotational constants A, B, C (GHz): 3.86121, 1.10838, 0.92942
Dipole moment mu (Debye): 1.9595
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1288.6608
Zero-point vibrational energy (Hartree): 0.148393
Internal energy at 0 K (Hartree): -401.983356
Internal energy at 298.15 K (Hartree): -401.975056
Enthalpy at 298.15 K (Hartree): -401.974112
Free energy at 298.15 K (Hartree): -402.016895
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1822.948157995
Atomization energy at 298.15 K (kcal/mol): -1833.73817525
Atomization enthalpy at 298.15 K (kcal/mol): -1843.814087263
Atomization free energy at 298.15 K (kcal/mol): -1701.116658136