Molecule SMILES: CC1CC(CC1O)C#N
Rotational constants A, B, C (GHz): 3.19465, 1.06759, 0.90321
Dipole moment mu (Debye): 4.1993
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1322.1242
Zero-point vibrational energy (Hartree): 0.171816
Internal energy at 0 K (Hartree): -403.183974
Internal energy at 298.15 K (Hartree): -403.174821
Enthalpy at 298.15 K (Hartree): -403.173877
Free energy at 298.15 K (Hartree): -403.21824
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1948.495138643
Atomization energy at 298.15 K (kcal/mol): -1960.5269962091
Atomization enthalpy at 298.15 K (kcal/mol): -1971.788900232
Atomization free energy at 298.15 K (kcal/mol): -1813.7488760551