Molecule SMILES: CC1C2C1C(=O)OC2=N
Rotational constants A, B, C (GHz): 2.16428, 1.86681, 1.31955
Dipole moment mu (Debye): 2.9036
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1000.1767
Zero-point vibrational energy (Hartree): 0.125191
Internal energy at 0 K (Hartree): -437.93334
Internal energy at 298.15 K (Hartree): -437.92573
Enthalpy at 298.15 K (Hartree): -437.924786
Free energy at 298.15 K (Hartree): -437.965502
Heat capacity at 298.15 K (cal/mol K): 29.003
Atomization energy at 0 K (kcal/mol): -1655.2294350021
Atomization energy at 298.15 K (kcal/mol): -1664.67470047
Atomization enthalpy at 298.15 K (kcal/mol): -1673.564620473
Atomization free energy at 298.15 K (kcal/mol): -1545.6487933501