Molecule SMILES: O=COC1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.70529, 0.95908, 0.92586
Dipole moment mu (Debye): 2.9441
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1242.8675
Zero-point vibrational energy (Hartree): 0.124503
Internal energy at 0 K (Hartree): -437.825691
Internal energy at 298.15 K (Hartree): -437.818352
Enthalpy at 298.15 K (Hartree): -437.817407
Free energy at 298.15 K (Hartree): -437.858873
Heat capacity at 298.15 K (cal/mol K): 27.141
Atomization energy at 0 K (kcal/mol): -1587.6787186611
Atomization energy at 298.15 K (kcal/mol): -1597.294039068
Atomization enthalpy at 298.15 K (kcal/mol): -1606.183331562
Atomization free energy at 298.15 K (kcal/mol): -1478.7381361891