Molecule SMILES: CC1CC2=CNN=C2O1
Rotational constants A, B, C (GHz): 4.50093, 1.28163, 1.04174
Dipole moment mu (Debye): 3.2724
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1129.603
Zero-point vibrational energy (Hartree): 0.138814
Internal energy at 0 K (Hartree): -418.029222
Internal energy at 298.15 K (Hartree): -418.021736
Enthalpy at 298.15 K (Hartree): -418.020792
Free energy at 298.15 K (Hartree): -418.061372
Heat capacity at 298.15 K (cal/mol K): 28.868
Atomization energy at 0 K (kcal/mol): -1703.125314445
Atomization energy at 298.15 K (kcal/mol): -1713.536943773
Atomization enthalpy at 298.15 K (kcal/mol): -1723.019859781
Atomization free energy at 298.15 K (kcal/mol): -1586.7995785521