Molecule SMILES: CC1CC2(CC1O2)C#N
Rotational constants A, B, C (GHz): 3.65952, 1.23337, 1.12837
Dipole moment mu (Debye): 4.6932
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1128.3039
Zero-point vibrational energy (Hartree): 0.148663
Internal energy at 0 K (Hartree): -401.946282
Internal energy at 298.15 K (Hartree): -401.938493
Enthalpy at 298.15 K (Hartree): -401.937549
Free energy at 298.15 K (Hartree): -401.978383
Heat capacity at 298.15 K (cal/mol K): 30.509
Atomization energy at 0 K (kcal/mol): -1799.6838893291
Atomization energy at 298.15 K (kcal/mol): -1810.7945636831
Atomization enthalpy at 298.15 K (kcal/mol): -1820.870475696
Atomization free energy at 298.15 K (kcal/mol): -1676.9500315281