Molecule SMILES: C1C2CN1C21COC1
Rotational constants A, B, C (GHz): 4.76286, 1.85689, 1.61027
Dipole moment mu (Debye): 2.4613
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 823.9647
Zero-point vibrational energy (Hartree): 0.143735
Internal energy at 0 K (Hartree): -363.752075
Internal energy at 298.15 K (Hartree): -363.745666
Enthalpy at 298.15 K (Hartree): -363.744722
Free energy at 298.15 K (Hartree): -363.782652
Heat capacity at 298.15 K (cal/mol K): 25.155
Atomization energy at 0 K (kcal/mol): -1581.665299914
Atomization energy at 298.15 K (kcal/mol): -1592.7527564351
Atomization enthalpy at 298.15 K (kcal/mol): -1602.236299952
Atomization free energy at 298.15 K (kcal/mol): -1467.102236802