Molecule SMILES: Cc1nc(co1)C2CC2
Rotational constants A, B, C (GHz): 5.08263, 0.96117, 0.85966
Dipole moment mu (Debye): 0.9506
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1373.8678
Zero-point vibrational energy (Hartree): 0.148165
Internal energy at 0 K (Hartree): -401.979773
Internal energy at 298.15 K (Hartree): -401.971368
Enthalpy at 298.15 K (Hartree): -401.970424
Free energy at 298.15 K (Hartree): -402.013914
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1820.699793248
Atomization energy at 298.15 K (kcal/mol): -1831.423922058
Atomization enthalpy at 298.15 K (kcal/mol): -1841.499834071
Atomization free energy at 298.15 K (kcal/mol): -1699.246053807