Molecule SMILES: CC1(CO)CN1CCO
Rotational constants A, B, C (GHz): 3.62673, 0.79973, 0.74409
Dipole moment mu (Debye): 0.8089
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1598.0464
Zero-point vibrational energy (Hartree): 0.19214
Internal energy at 0 K (Hartree): -441.444239
Internal energy at 298.15 K (Hartree): -441.433637
Enthalpy at 298.15 K (Hartree): -441.432693
Free energy at 298.15 K (Hartree): -441.480479
Heat capacity at 298.15 K (cal/mol K): 38.641
Atomization energy at 0 K (kcal/mol): -1974.795295851
Atomization energy at 298.15 K (kcal/mol): -1987.694370855
Atomization enthalpy at 298.15 K (kcal/mol): -2000.142266888
Atomization free energy at 298.15 K (kcal/mol): -1827.660750585