Molecule SMILES: CC1C2CN=C3OC1C23
Rotational constants A, B, C (GHz): 2.35555, 2.21924, 1.79554
Dipole moment mu (Debye): 3.5671
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 871.1879
Zero-point vibrational energy (Hartree): 0.149216
Internal energy at 0 K (Hartree): -401.885063
Internal energy at 298.15 K (Hartree): -401.878169
Enthalpy at 298.15 K (Hartree): -401.877225
Free energy at 298.15 K (Hartree): -401.915943
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -1761.268415858
Atomization energy at 298.15 K (kcal/mol): -1772.9407107671
Atomization enthalpy at 298.15 K (kcal/mol): -1783.01662278
Atomization free energy at 298.15 K (kcal/mol): -1637.7683695681