Molecule SMILES: Cn1c(=O)cccn1
Rotational constants A, B, C (GHz): 3.47328, 2.40624, 1.43413
Dipole moment mu (Debye): 2.6668
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 818.2538
Zero-point vibrational energy (Hartree): 0.109103
Internal energy at 0 K (Hartree): -378.76287
Internal energy at 298.15 K (Hartree): -378.756135
Enthalpy at 298.15 K (Hartree): -378.755191
Free energy at 298.15 K (Hartree): -378.793846
Heat capacity at 298.15 K (cal/mol K): 24.907
Atomization energy at 0 K (kcal/mol): -1440.177708139
Atomization energy at 298.15 K (kcal/mol): -1448.394310985
Atomization enthalpy at 298.15 K (kcal/mol): -1456.098866487
Atomization free energy at 298.15 K (kcal/mol): -1345.613356857