Molecule SMILES: CC1(C)CC2(OC12)C#N
Rotational constants A, B, C (GHz): 3.57943, 1.14741, 1.03059
Dipole moment mu (Debye): 4.5031
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1203.6451
Zero-point vibrational energy (Hartree): 0.145819
Internal energy at 0 K (Hartree): -401.931412
Internal energy at 298.15 K (Hartree): -401.922694
Enthalpy at 298.15 K (Hartree): -401.92175
Free energy at 298.15 K (Hartree): -401.964391
Heat capacity at 298.15 K (cal/mol K): 33.232
Atomization energy at 0 K (kcal/mol): -1790.3528304991
Atomization energy at 298.15 K (kcal/mol): -1800.880548992
Atomization enthalpy at 298.15 K (kcal/mol): -1810.956461005
Atomization free energy at 298.15 K (kcal/mol): -1668.1699256