Molecule SMILES: CCC1COC1C(N)=O
Rotational constants A, B, C (GHz): 2.27935, 1.28485, 0.97985
Dipole moment mu (Debye): 2.6476
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1284.0592
Zero-point vibrational energy (Hartree): 0.170526
Internal energy at 0 K (Hartree): -440.30781
Internal energy at 298.15 K (Hartree): -440.298133
Enthalpy at 298.15 K (Hartree): -440.297189
Free energy at 298.15 K (Hartree): -440.343113
Heat capacity at 298.15 K (cal/mol K): 35.008
Atomization energy at 0 K (kcal/mol): -1889.5274904041
Atomization energy at 298.15 K (kcal/mol): -1901.229905745
Atomization enthalpy at 298.15 K (kcal/mol): -1912.4918097681
Atomization free energy at 298.15 K (kcal/mol): -1755.1759309771