Molecule SMILES: c1c(c2n(n1)CC2)C=O
Rotational constants A, B, C (GHz): 3.96342, 1.24239, 0.95744
Dipole moment mu (Debye): 5.619
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1158.3067
Zero-point vibrational energy (Hartree): 0.114722
Internal energy at 0 K (Hartree): -416.805708
Internal energy at 298.15 K (Hartree): -416.798445
Enthalpy at 298.15 K (Hartree): -416.797501
Free energy at 298.15 K (Hartree): -416.837967
Heat capacity at 298.15 K (cal/mol K): 26.41
Atomization energy at 0 K (kcal/mol): -1563.2108877331
Atomization energy at 298.15 K (kcal/mol): -1571.98534608
Atomization enthalpy at 298.15 K (kcal/mol): -1580.282270078
Atomization free energy at 298.15 K (kcal/mol): -1460.324512093