Molecule SMILES: CC1C(O)CN1CCO
Rotational constants A, B, C (GHz): 3.32395, 0.93114, 0.84503
Dipole moment mu (Debye): 2.7412
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1443.5747
Zero-point vibrational energy (Hartree): 0.193346
Internal energy at 0 K (Hartree): -441.450426
Internal energy at 298.15 K (Hartree): -441.44043
Enthalpy at 298.15 K (Hartree): -441.439486
Free energy at 298.15 K (Hartree): -441.485514
Heat capacity at 298.15 K (cal/mol K): 37.1
Atomization energy at 0 K (kcal/mol): -1978.677694034
Atomization energy at 298.15 K (kcal/mol): -1991.957039492
Atomization enthalpy at 298.15 K (kcal/mol): -2004.404935525
Atomization free energy at 298.15 K (kcal/mol): -1830.8202584