Molecule SMILES: COC(C)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.59486, 1.21162, 0.96709
Dipole moment mu (Debye): 4.0403
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1287.9595
Zero-point vibrational energy (Hartree): 0.169136
Internal energy at 0 K (Hartree): -403.145916
Internal energy at 298.15 K (Hartree): -403.135951
Enthalpy at 298.15 K (Hartree): -403.135007
Free energy at 298.15 K (Hartree): -403.18098
Heat capacity at 298.15 K (cal/mol K): 36.079
Atomization energy at 0 K (kcal/mol): -1924.6134011211
Atomization energy at 298.15 K (kcal/mol): -1936.1357213791
Atomization enthalpy at 298.15 K (kcal/mol): -1947.397625402
Atomization free energy at 298.15 K (kcal/mol): -1790.3678907151