Molecule SMILES: CNC12C3OC1C(=O)C23
Rotational constants A, B, C (GHz): 3.05423, 1.3663, 1.20479
Dipole moment mu (Debye): 3.8153
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1069.4077
Zero-point vibrational energy (Hartree): 0.123637
Internal energy at 0 K (Hartree): -437.81248
Internal energy at 298.15 K (Hartree): -437.804684
Enthalpy at 298.15 K (Hartree): -437.80374
Free energy at 298.15 K (Hartree): -437.845103
Heat capacity at 298.15 K (cal/mol K): 29.441
Atomization energy at 0 K (kcal/mol): -1579.388697262
Atomization energy at 298.15 K (kcal/mol): -1588.717246056
Atomization enthalpy at 298.15 K (kcal/mol): -1597.607166059
Atomization free energy at 298.15 K (kcal/mol): -1470.097337259