Molecule SMILES: CCn1c(=O)nccn1
Rotational constants A, B, C (GHz): 2.9237, 1.56583, 1.1063
Dipole moment mu (Debye): 3.7484
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1078.9803
Zero-point vibrational energy (Hartree): 0.125745
Internal energy at 0 K (Hartree): -434.101242
Internal energy at 298.15 K (Hartree): -434.093414
Enthalpy at 298.15 K (Hartree): -434.09247
Free energy at 298.15 K (Hartree): -434.134135
Heat capacity at 298.15 K (cal/mol K): 28.772
Atomization energy at 0 K (kcal/mol): -1599.714341281
Atomization energy at 298.15 K (kcal/mol): -1609.022182278
Atomization enthalpy at 298.15 K (kcal/mol): -1617.912102281
Atomization free energy at 298.15 K (kcal/mol): -1490.232218542