Molecule SMILES: COC1CC(N)=CC1=O
Rotational constants A, B, C (GHz): 3.2041, 1.17744, 0.89873
Dipole moment mu (Debye): 5.3287
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1283.6072
Zero-point vibrational energy (Hartree): 0.147458
Internal energy at 0 K (Hartree): -439.11931
Internal energy at 298.15 K (Hartree): -439.110166
Enthalpy at 298.15 K (Hartree): -439.109222
Free energy at 298.15 K (Hartree): -439.153643
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -1771.584663818
Atomization energy at 298.15 K (kcal/mol): -1781.844435968
Atomization enthalpy at 298.15 K (kcal/mol): -1791.920347981
Atomization free energy at 298.15 K (kcal/mol): -1649.9953824331