Molecule SMILES: CC1OC2(CC12O)C#N
Rotational constants A, B, C (GHz): 2.89061, 1.32923, 1.09862
Dipole moment mu (Debye): 5.6573
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1121.6829
Zero-point vibrational energy (Hartree): 0.122045
Internal energy at 0 K (Hartree): -437.851686
Internal energy at 298.15 K (Hartree): -437.842889
Enthalpy at 298.15 K (Hartree): -437.841945
Free energy at 298.15 K (Hartree): -437.885112
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1603.990815116
Atomization energy at 298.15 K (kcal/mol): -1612.691227401
Atomization enthalpy at 298.15 K (kcal/mol): -1621.581147404
Atomization free energy at 298.15 K (kcal/mol): -1495.20334484