Molecule SMILES: CN1CCOCC1=O
Rotational constants A, B, C (GHz): 3.12605, 2.11528, 1.33089
Dipole moment mu (Debye): 3.502
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 912.706
Zero-point vibrational energy (Hartree): 0.143707
Internal energy at 0 K (Hartree): -401.03124
Internal energy at 298.15 K (Hartree): -401.023576
Enthalpy at 298.15 K (Hartree): -401.022632
Free energy at 298.15 K (Hartree): -401.06331
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1620.1679971361
Atomization energy at 298.15 K (kcal/mol): -1630.467302353
Atomization enthalpy at 298.15 K (kcal/mol): -1639.95084587
Atomization free energy at 298.15 K (kcal/mol): -1506.285781289