Molecule SMILES: CC1COC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.86617, 1.07187, 0.99948
Dipole moment mu (Debye): 2.9102
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1271.3992
Zero-point vibrational energy (Hartree): 0.171749
Internal energy at 0 K (Hartree): -440.260415
Internal energy at 298.15 K (Hartree): -440.251668
Enthalpy at 298.15 K (Hartree): -440.250723
Free energy at 298.15 K (Hartree): -440.294894
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1859.7867013491
Atomization energy at 298.15 K (kcal/mol): -1872.07270006
Atomization enthalpy at 298.15 K (kcal/mol): -1883.333976574
Atomization free energy at 298.15 K (kcal/mol): -1724.918074506