Molecule SMILES: COC12CN3C1C(=O)C23
Rotational constants A, B, C (GHz): 2.77497, 1.58589, 1.20691
Dipole moment mu (Debye): 4.0195
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1034.4043
Zero-point vibrational energy (Hartree): 0.123168
Internal energy at 0 K (Hartree): -437.785838
Internal energy at 298.15 K (Hartree): -437.778125
Enthalpy at 298.15 K (Hartree): -437.777181
Free energy at 298.15 K (Hartree): -437.818468
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1562.6706024841
Atomization energy at 298.15 K (kcal/mol): -1572.051234525
Atomization enthalpy at 298.15 K (kcal/mol): -1580.941154528
Atomization free energy at 298.15 K (kcal/mol): -1453.383635044