Molecule SMILES: NC(=O)CC1CC2NC12
Rotational constants A, B, C (GHz): 4.02763, 0.94095, 0.86497
Dipole moment mu (Debye): 2.584
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1364.5425
Zero-point vibrational energy (Hartree): 0.159656
Internal energy at 0 K (Hartree): -419.195635
Internal energy at 298.15 K (Hartree): -419.186636
Enthalpy at 298.15 K (Hartree): -419.185692
Free energy at 298.15 K (Hartree): -419.231266
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1807.208349748
Atomization energy at 298.15 K (kcal/mol): -1818.447663447
Atomization enthalpy at 298.15 K (kcal/mol): -1829.116571465
Atomization free energy at 298.15 K (kcal/mol): -1679.696010912