Molecule SMILES: CC1COC1CC(N)=O
Rotational constants A, B, C (GHz): 3.1782, 1.00909, 0.8254
Dipole moment mu (Debye): 4.113
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1409.2835
Zero-point vibrational energy (Hartree): 0.170771
Internal energy at 0 K (Hartree): -440.308424
Internal energy at 298.15 K (Hartree): -440.298908
Enthalpy at 298.15 K (Hartree): -440.297964
Free energy at 298.15 K (Hartree): -440.343646
Heat capacity at 298.15 K (cal/mol K): 34.744
Atomization energy at 0 K (kcal/mol): -1889.9127809301
Atomization energy at 298.15 K (kcal/mol): -1901.71622522
Atomization enthalpy at 298.15 K (kcal/mol): -1912.978129243
Atomization free energy at 298.15 K (kcal/mol): -1755.510393274