Molecule SMILES: N=C(C=O)N1CCC1=O
Rotational constants A, B, C (GHz): 2.4618, 1.58448, 1.01246
Dipole moment mu (Debye): 4.9131
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1119.3779
Zero-point vibrational energy (Hartree): 0.111822
Internal energy at 0 K (Hartree): -453.969927
Internal energy at 298.15 K (Hartree): -453.961523
Enthalpy at 298.15 K (Hartree): -453.960579
Free energy at 298.15 K (Hartree): -454.003829
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1529.583935441
Atomization energy at 298.15 K (kcal/mol): -1537.64177851
Atomization enthalpy at 298.15 K (kcal/mol): -1545.938702508
Atomization free energy at 298.15 K (kcal/mol): -1427.472533416