Molecule SMILES: OC12CC1OC(=N)C2=O
Rotational constants A, B, C (GHz): 2.71618, 1.78132, 1.20757
Dipole moment mu (Debye): 3.1969
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 972.1253
Zero-point vibrational energy (Hartree): 0.100099
Internal energy at 0 K (Hartree): -473.822027
Internal energy at 298.15 K (Hartree): -473.814434
Enthalpy at 298.15 K (Hartree): -473.81349
Free energy at 298.15 K (Hartree): -473.854106
Heat capacity at 298.15 K (cal/mol K): 28.762
Atomization energy at 0 K (kcal/mol): -1449.0462928361
Atomization energy at 298.15 K (kcal/mol): -1456.72449296
Atomization enthalpy at 298.15 K (kcal/mol): -1464.428420953
Atomization free energy at 298.15 K (kcal/mol): -1352.528506037