Molecule SMILES: CC1(C)OC2CC12C#N
Rotational constants A, B, C (GHz): 2.35118, 1.58588, 1.2713
Dipole moment mu (Debye): 2.8778
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1065.7917
Zero-point vibrational energy (Hartree): 0.145904
Internal energy at 0 K (Hartree): -401.934535
Internal energy at 298.15 K (Hartree): -401.925808
Enthalpy at 298.15 K (Hartree): -401.924864
Free energy at 298.15 K (Hartree): -401.96742
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -1792.312541106
Atomization energy at 298.15 K (kcal/mol): -1802.8346120181
Atomization enthalpy at 298.15 K (kcal/mol): -1812.910524031
Atomization free energy at 298.15 K (kcal/mol): -1670.070650361