Molecule SMILES: N=COC(=O)N1CC1
Rotational constants A, B, C (GHz): 5.29178, 1.25746, 1.05139
Dipole moment mu (Debye): 1.9928
Isotropic polarizability alpha (Bohr^3): 62.64
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1073.6674
Zero-point vibrational energy (Hartree): 0.106808
Internal energy at 0 K (Hartree): -415.862613
Internal energy at 298.15 K (Hartree): -415.854857
Enthalpy at 298.15 K (Hartree): -415.853913
Free energy at 298.15 K (Hartree): -415.895532
Heat capacity at 298.15 K (cal/mol K): 26.545
Atomization energy at 0 K (kcal/mol): -1366.091485563
Atomization energy at 298.15 K (kcal/mol): -1373.666774211
Atomization enthalpy at 298.15 K (kcal/mol): -1381.371329713
Atomization free energy at 298.15 K (kcal/mol): -1272.490360596