Molecule SMILES: CC12OC1C1NC2C=C1
Rotational constants A, B, C (GHz): 3.08078, 1.76821, 1.66163
Dipole moment mu (Debye): 1.5186
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 904.6261
Zero-point vibrational energy (Hartree): 0.149446
Internal energy at 0 K (Hartree): -401.904075
Internal energy at 298.15 K (Hartree): -401.897167
Enthalpy at 298.15 K (Hartree): -401.896223
Free energy at 298.15 K (Hartree): -401.934872
Heat capacity at 298.15 K (cal/mol K): 28.858
Atomization energy at 0 K (kcal/mol): -1773.198616966
Atomization energy at 298.15 K (kcal/mol): -1784.862126749
Atomization enthalpy at 298.15 K (kcal/mol): -1794.938038762
Atomization free energy at 298.15 K (kcal/mol): -1649.646487429