Molecule SMILES: O=C1CC2OC2C2CN12
Rotational constants A, B, C (GHz): 2.50194, 2.11437, 1.44278
Dipole moment mu (Debye): 4.169
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 904.4395
Zero-point vibrational energy (Hartree): 0.126052
Internal energy at 0 K (Hartree): -437.876806
Internal energy at 298.15 K (Hartree): -437.869998
Enthalpy at 298.15 K (Hartree): -437.869054
Free energy at 298.15 K (Hartree): -437.907939
Heat capacity at 298.15 K (cal/mol K): 26.934
Atomization energy at 0 K (kcal/mol): -1619.7538411961
Atomization energy at 298.15 K (kcal/mol): -1629.702368882
Atomization enthalpy at 298.15 K (kcal/mol): -1638.592288885
Atomization free energy at 298.15 K (kcal/mol): -1509.527492783