Molecule SMILES: COC1C2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 3.75519, 1.27459, 1.08465
Dipole moment mu (Debye): 3.9235
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1105.9502
Zero-point vibrational energy (Hartree): 0.12365
Internal energy at 0 K (Hartree): -437.822508
Internal energy at 298.15 K (Hartree): -437.814875
Enthalpy at 298.15 K (Hartree): -437.81393
Free energy at 298.15 K (Hartree): -437.854982
Heat capacity at 298.15 K (cal/mol K): 28.446
Atomization energy at 0 K (kcal/mol): -1585.6813575141
Atomization energy at 298.15 K (kcal/mol): -1595.112190275
Atomization enthalpy at 298.15 K (kcal/mol): -1604.001482769
Atomization free energy at 298.15 K (kcal/mol): -1476.29649867