Molecule SMILES: O=CC12C3CN=C1OC23
Rotational constants A, B, C (GHz): 3.28117, 1.53905, 1.32612
Dipole moment mu (Debye): 1.1999
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 945.7816
Zero-point vibrational energy (Hartree): 0.098751
Internal energy at 0 K (Hartree): -436.545075
Internal energy at 298.15 K (Hartree): -436.537827
Enthalpy at 298.15 K (Hartree): -436.536882
Free energy at 298.15 K (Hartree): -436.577403
Heat capacity at 298.15 K (cal/mol K): 26.865
Atomization energy at 0 K (kcal/mol): -1411.932273031
Atomization energy at 298.15 K (kcal/mol): -1419.827591269
Atomization enthalpy at 298.15 K (kcal/mol): -1427.530891753
Atomization free energy at 298.15 K (kcal/mol): -1315.8267596451