Molecule SMILES: O=C1OC2CC1C21CN1
Rotational constants A, B, C (GHz): 3.1465, 1.56305, 1.38069
Dipole moment mu (Debye): 5.1689
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 961.2252
Zero-point vibrational energy (Hartree): 0.126211
Internal energy at 0 K (Hartree): -437.864113
Internal energy at 298.15 K (Hartree): -437.857379
Enthalpy at 298.15 K (Hartree): -437.856434
Free energy at 298.15 K (Hartree): -437.895195
Heat capacity at 298.15 K (cal/mol K): 27.015
Atomization energy at 0 K (kcal/mol): -1611.788869459
Atomization energy at 298.15 K (kcal/mol): -1621.783832811
Atomization enthalpy at 298.15 K (kcal/mol): -1630.673125305
Atomization free energy at 298.15 K (kcal/mol): -1501.530518087