Molecule SMILES: CC1CC(C)C(O1)C#N
Rotational constants A, B, C (GHz): 2.27864, 1.32287, 0.91625
Dipole moment mu (Debye): 4.709
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1315.7949
Zero-point vibrational energy (Hartree): 0.170746
Internal energy at 0 K (Hartree): -403.180708
Internal energy at 298.15 K (Hartree): -403.171395
Enthalpy at 298.15 K (Hartree): -403.170451
Free energy at 298.15 K (Hartree): -403.215427
Heat capacity at 298.15 K (cal/mol K): 34.256
Atomization energy at 0 K (kcal/mol): -1946.445694249
Atomization energy at 298.15 K (kcal/mol): -1958.3771503751
Atomization enthalpy at 298.15 K (kcal/mol): -1969.639054398
Atomization free energy at 298.15 K (kcal/mol): -1811.983693238