Molecule SMILES: N=C(C=O)N1CC1C=O
Rotational constants A, B, C (GHz): 2.6241, 1.39423, 1.18673
Dipole moment mu (Debye): 3.9147
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1066.35
Zero-point vibrational energy (Hartree): 0.110453
Internal energy at 0 K (Hartree): -453.925424
Internal energy at 298.15 K (Hartree): -453.916781
Enthalpy at 298.15 K (Hartree): -453.915837
Free energy at 298.15 K (Hartree): -453.959395
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1501.657902414
Atomization energy at 298.15 K (kcal/mol): -1509.565770832
Atomization enthalpy at 298.15 K (kcal/mol): -1517.86269483
Atomization free energy at 298.15 K (kcal/mol): -1399.58979851