Molecule SMILES: COC1(C)CNCC1=O
Rotational constants A, B, C (GHz): 2.42945, 1.47782, 1.20838
Dipole moment mu (Debye): 1.838
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1129.0512
Zero-point vibrational energy (Hartree): 0.170095
Internal energy at 0 K (Hartree): -440.288797
Internal energy at 298.15 K (Hartree): -440.279375
Enthalpy at 298.15 K (Hartree): -440.278431
Free energy at 298.15 K (Hartree): -440.323012
Heat capacity at 298.15 K (cal/mol K): 34.893
Atomization energy at 0 K (kcal/mol): -1877.596661787
Atomization energy at 298.15 K (kcal/mol): -1889.459091923
Atomization enthalpy at 298.15 K (kcal/mol): -1900.720995946
Atomization free energy at 298.15 K (kcal/mol): -1742.562372568