Molecule SMILES: COC1CC1CNC=O
Rotational constants A, B, C (GHz): 3.23534, 0.78235, 0.67816
Dipole moment mu (Debye): 3.1216
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1663.6342
Zero-point vibrational energy (Hartree): 0.169833
Internal energy at 0 K (Hartree): -440.280903
Internal energy at 298.15 K (Hartree): -440.270911
Enthalpy at 298.15 K (Hartree): -440.269967
Free energy at 298.15 K (Hartree): -440.317456
Heat capacity at 298.15 K (cal/mol K): 35.021
Atomization energy at 0 K (kcal/mol): -1872.6431057411
Atomization energy at 298.15 K (kcal/mol): -1884.147855747
Atomization enthalpy at 298.15 K (kcal/mol): -1895.40975977
Atomization free energy at 298.15 K (kcal/mol): -1739.0759325641