Molecule SMILES: CCn1c(=O)cccn1
Rotational constants A, B, C (GHz): 2.84312, 1.53814, 1.08341
Dipole moment mu (Debye): 2.5743
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1112.5171
Zero-point vibrational energy (Hartree): 0.137726
Internal energy at 0 K (Hartree): -418.054183
Internal energy at 298.15 K (Hartree): -418.046253
Enthalpy at 298.15 K (Hartree): -418.045309
Free energy at 298.15 K (Hartree): -418.087018
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1718.788566594
Atomization energy at 298.15 K (kcal/mol): -1728.921581926
Atomization enthalpy at 298.15 K (kcal/mol): -1738.404497934
Atomization free energy at 298.15 K (kcal/mol): -1602.892674366