Molecule SMILES: c1c(n2c(n1)CC2)C=O
Rotational constants A, B, C (GHz): 3.86896, 1.28171, 0.97473
Dipole moment mu (Debye): 5.5187
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1140.1542
Zero-point vibrational energy (Hartree): 0.114539
Internal energy at 0 K (Hartree): -416.823772
Internal energy at 298.15 K (Hartree): -416.816444
Enthalpy at 298.15 K (Hartree): -416.8155
Free energy at 298.15 K (Hartree): -416.85623
Heat capacity at 298.15 K (cal/mol K): 26.46
Atomization energy at 0 K (kcal/mol): -1574.5462103091
Atomization energy at 298.15 K (kcal/mol): -1583.2798805711
Atomization enthalpy at 298.15 K (kcal/mol): -1591.576804569
Atomization free energy at 298.15 K (kcal/mol): -1471.78470896