Molecule SMILES: c1nc(c2n1CC2)C=O
Rotational constants A, B, C (GHz): 3.92985, 1.25643, 0.96372
Dipole moment mu (Debye): 7.6093
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1152.9021
Zero-point vibrational energy (Hartree): 0.114576
Internal energy at 0 K (Hartree): -416.819948
Internal energy at 298.15 K (Hartree): -416.812713
Enthalpy at 298.15 K (Hartree): -416.811768
Free energy at 298.15 K (Hartree): -416.852095
Heat capacity at 298.15 K (cal/mol K): 26.472
Atomization energy at 0 K (kcal/mol): -1572.1466158931
Atomization energy at 298.15 K (kcal/mol): -1580.9386444921
Atomization enthalpy at 298.15 K (kcal/mol): -1589.234940981
Atomization free energy at 298.15 K (kcal/mol): -1469.1899592451