Molecule SMILES: CC1COC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.00799, 1.39888, 0.98803
Dipole moment mu (Debye): 3.195
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1161.6628
Zero-point vibrational energy (Hartree): 0.13774
Internal energy at 0 K (Hartree): -455.210996
Internal energy at 298.15 K (Hartree): -455.202805
Enthalpy at 298.15 K (Hartree): -455.201861
Free energy at 298.15 K (Hartree): -455.243986
Heat capacity at 298.15 K (cal/mol K): 30.647
Atomization energy at 0 K (kcal/mol): -1680.5142826481
Atomization energy at 298.15 K (kcal/mol): -1690.4828906221
Atomization enthalpy at 298.15 K (kcal/mol): -1699.9658066301
Atomization free energy at 298.15 K (kcal/mol): -1564.459630643