Molecule SMILES: O=CC12C3NC1COC23
Rotational constants A, B, C (GHz): 3.0013, 1.48267, 1.42789
Dipole moment mu (Debye): 2.3496
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 965.2994
Zero-point vibrational energy (Hartree): 0.125706
Internal energy at 0 K (Hartree): -437.842967
Internal energy at 298.15 K (Hartree): -437.835974
Enthalpy at 298.15 K (Hartree): -437.835029
Free energy at 298.15 K (Hartree): -437.874687
Heat capacity at 298.15 K (cal/mol K): 26.855
Atomization energy at 0 K (kcal/mol): -1598.519564145
Atomization energy at 298.15 K (kcal/mol): -1608.3520026661
Atomization enthalpy at 298.15 K (kcal/mol): -1617.24129516
Atomization free energy at 298.15 K (kcal/mol): -1488.661563515