Molecule SMILES: CC1(OC2CC2O1)C#N
Rotational constants A, B, C (GHz): 2.99079, 1.50474, 1.31303
Dipole moment mu (Debye): 3.4607
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1007.2749
Zero-point vibrational energy (Hartree): 0.123074
Internal energy at 0 K (Hartree): -437.874266
Internal energy at 298.15 K (Hartree): -437.86634
Enthalpy at 298.15 K (Hartree): -437.865396
Free energy at 298.15 K (Hartree): -437.906617
Heat capacity at 298.15 K (cal/mol K): 30.145
Atomization energy at 0 K (kcal/mol): -1618.1599683361
Atomization energy at 298.15 K (kcal/mol): -1627.4069409601
Atomization enthalpy at 298.15 K (kcal/mol): -1636.296860963
Atomization free energy at 298.15 K (kcal/mol): -1508.6979258851