Molecule SMILES: O=C1COC(C1)C1CN1
Rotational constants A, B, C (GHz): 3.69587, 1.04203, 0.91936
Dipole moment mu (Debye): 2.1807
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1279.7951
Zero-point vibrational energy (Hartree): 0.147917
Internal energy at 0 K (Hartree): -439.071881
Internal energy at 298.15 K (Hartree): -439.063663
Enthalpy at 298.15 K (Hartree): -439.062719
Free energy at 298.15 K (Hartree): -439.105647
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1741.8225394571
Atomization energy at 298.15 K (kcal/mol): -1752.663384941
Atomization enthalpy at 298.15 K (kcal/mol): -1762.739296954
Atomization free energy at 298.15 K (kcal/mol): -1619.877460469