Molecule SMILES: O=C1C2COC1C21CN1
Rotational constants A, B, C (GHz): 2.6606, 1.75459, 1.36948
Dipole moment mu (Debye): 2.9667
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 955.9175
Zero-point vibrational energy (Hartree): 0.125237
Internal energy at 0 K (Hartree): -437.825244
Internal energy at 298.15 K (Hartree): -437.818143
Enthalpy at 298.15 K (Hartree): -437.817199
Free energy at 298.15 K (Hartree): -437.85675
Heat capacity at 298.15 K (cal/mol K): 27.753
Atomization energy at 0 K (kcal/mol): -1587.3982221381
Atomization energy at 298.15 K (kcal/mol): -1597.1628896871
Atomization enthalpy at 298.15 K (kcal/mol): -1606.05280969
Atomization free energy at 298.15 K (kcal/mol): -1477.405934582