Molecule SMILES: O=C1OC2(CC2)C2CN12
Rotational constants A, B, C (GHz): 3.16671, 1.57528, 1.22689
Dipole moment mu (Debye): 4.9663
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1009.0751
Zero-point vibrational energy (Hartree): 0.124999
Internal energy at 0 K (Hartree): -437.884621
Internal energy at 298.15 K (Hartree): -437.877518
Enthalpy at 298.15 K (Hartree): -437.876573
Free energy at 298.15 K (Hartree): -437.916252
Heat capacity at 298.15 K (cal/mol K): 27.837
Atomization energy at 0 K (kcal/mol): -1624.6578240311
Atomization energy at 298.15 K (kcal/mol): -1634.421236562
Atomization enthalpy at 298.15 K (kcal/mol): -1643.310529056
Atomization free energy at 298.15 K (kcal/mol): -1514.7439751