Molecule SMILES: NC(=O)N1CC1C=O
Rotational constants A, B, C (GHz): 3.22512, 1.92591, 1.56024
Dipole moment mu (Debye): 3.8539
Isotropic polarizability alpha (Bohr^3): 59.37
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 834.7364
Zero-point vibrational energy (Hartree): 0.106228
Internal energy at 0 K (Hartree): -415.871967
Internal energy at 298.15 K (Hartree): -415.864029
Enthalpy at 298.15 K (Hartree): -415.863085
Free energy at 298.15 K (Hartree): -415.904706
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1371.961204749
Atomization energy at 298.15 K (kcal/mol): -1379.422286759
Atomization enthalpy at 298.15 K (kcal/mol): -1387.126842261
Atomization free energy at 298.15 K (kcal/mol): -1278.247128162