Molecule SMILES: CC1C(C)C1(O)CC#N
Rotational constants A, B, C (GHz): 2.86401, 1.0642, 0.95977
Dipole moment mu (Debye): 3.1818
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1323.9449
Zero-point vibrational energy (Hartree): 0.168593
Internal energy at 0 K (Hartree): -403.157757
Internal energy at 298.15 K (Hartree): -403.147452
Enthalpy at 298.15 K (Hartree): -403.146507
Free energy at 298.15 K (Hartree): -403.193024
Heat capacity at 298.15 K (cal/mol K): 37.267
Atomization energy at 0 K (kcal/mol): -1932.0437351901
Atomization energy at 298.15 K (kcal/mol): -1943.3527023881
Atomization enthalpy at 298.15 K (kcal/mol): -1954.613978902
Atomization free energy at 298.15 K (kcal/mol): -1797.925609111