Molecule SMILES: COC1C(C)NCC1=O
Rotational constants A, B, C (GHz): 2.27387, 1.51344, 1.07341
Dipole moment mu (Debye): 2.3294
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1188.6634
Zero-point vibrational energy (Hartree): 0.170213
Internal energy at 0 K (Hartree): -440.28855
Internal energy at 298.15 K (Hartree): -440.27912
Enthalpy at 298.15 K (Hartree): -440.278176
Free energy at 298.15 K (Hartree): -440.322924
Heat capacity at 298.15 K (cal/mol K): 34.538
Atomization energy at 0 K (kcal/mol): -1877.441667064
Atomization energy at 298.15 K (kcal/mol): -1889.299077128
Atomization enthalpy at 298.15 K (kcal/mol): -1900.560981151
Atomization free energy at 298.15 K (kcal/mol): -1742.507151776