Molecule SMILES: OC1=C2CCN2C(=O)O1
Rotational constants A, B, C (GHz): 2.21401, 2.01084, 1.07743
Dipole moment mu (Debye): 3.8276
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1035.3256
Zero-point vibrational energy (Hartree): 0.101515
Internal energy at 0 K (Hartree): -473.831114
Internal energy at 298.15 K (Hartree): -473.823539
Enthalpy at 298.15 K (Hartree): -473.822595
Free energy at 298.15 K (Hartree): -473.863524
Heat capacity at 298.15 K (cal/mol K): 27.687
Atomization energy at 0 K (kcal/mol): -1454.7484671191
Atomization energy at 298.15 K (kcal/mol): -1462.437962405
Atomization enthalpy at 298.15 K (kcal/mol): -1470.141890398
Atomization free energy at 298.15 K (kcal/mol): -1358.438385799