Molecule SMILES: CCN=C1CCC(=O)N1
Rotational constants A, B, C (GHz): 4.03439, 0.87074, 0.72909
Dipole moment mu (Debye): 1.1264
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1555.8831
Zero-point vibrational energy (Hartree): 0.159736
Internal energy at 0 K (Hartree): -419.274729
Internal energy at 298.15 K (Hartree): -419.265535
Enthalpy at 298.15 K (Hartree): -419.264591
Free energy at 298.15 K (Hartree): -419.310556
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1856.840546594
Atomization energy at 298.15 K (kcal/mol): -1867.9574960381
Atomization enthalpy at 298.15 K (kcal/mol): -1878.626404056
Atomization free energy at 298.15 K (kcal/mol): -1729.4511995221