Molecule SMILES: N=C1CC2CCC(=O)N12
Rotational constants A, B, C (GHz): 2.51291, 1.83448, 1.14431
Dipole moment mu (Debye): 5.6896
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1046.2786
Zero-point vibrational energy (Hartree): 0.138203
Internal energy at 0 K (Hartree): -418.041313
Internal energy at 298.15 K (Hartree): -418.033958
Enthalpy at 298.15 K (Hartree): -418.033013
Free energy at 298.15 K (Hartree): -418.073377
Heat capacity at 298.15 K (cal/mol K): 28.463
Atomization energy at 0 K (kcal/mol): -1710.7125257641
Atomization energy at 298.15 K (kcal/mol): -1721.2063587711
Atomization enthalpy at 298.15 K (kcal/mol): -1730.68864727
Atomization free energy at 298.15 K (kcal/mol): -1594.332824097