Molecule SMILES: COC12CC1(NC2)C=O
Rotational constants A, B, C (GHz): 1.97294, 1.85571, 1.14961
Dipole moment mu (Debye): 2.0654
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1098.9214
Zero-point vibrational energy (Hartree): 0.146132
Internal energy at 0 K (Hartree): -439.031027
Internal energy at 298.15 K (Hartree): -439.022187
Enthalpy at 298.15 K (Hartree): -439.021243
Free energy at 298.15 K (Hartree): -439.064615
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1716.186286771
Atomization energy at 298.15 K (kcal/mol): -1726.636821657
Atomization enthalpy at 298.15 K (kcal/mol): -1736.71273367
Atomization free energy at 298.15 K (kcal/mol): -1594.1295111811