Molecule SMILES: O=C1OC2C1CC21CN1
Rotational constants A, B, C (GHz): 4.08971, 1.2429, 1.14737
Dipole moment mu (Debye): 3.1618
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1068.3482
Zero-point vibrational energy (Hartree): 0.125334
Internal energy at 0 K (Hartree): -437.861601
Internal energy at 298.15 K (Hartree): -437.854435
Enthalpy at 298.15 K (Hartree): -437.85349
Free energy at 298.15 K (Hartree): -437.893527
Heat capacity at 298.15 K (cal/mol K): 27.656
Atomization energy at 0 K (kcal/mol): -1610.2125668511
Atomization energy at 298.15 K (kcal/mol): -1619.9364463151
Atomization enthalpy at 298.15 K (kcal/mol): -1628.825738809
Atomization free energy at 298.15 K (kcal/mol): -1500.483833075