Molecule SMILES: CC1OC2(C)CC12C#N
Rotational constants A, B, C (GHz): 1.9903, 1.71389, 1.12706
Dipole moment mu (Debye): 3.0629
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1138.6718
Zero-point vibrational energy (Hartree): 0.146061
Internal energy at 0 K (Hartree): -401.939041
Internal energy at 298.15 K (Hartree): -401.930121
Enthalpy at 298.15 K (Hartree): -401.929177
Free energy at 298.15 K (Hartree): -401.972388
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1795.14009666
Atomization energy at 298.15 K (kcal/mol): -1805.541058335
Atomization enthalpy at 298.15 K (kcal/mol): -1815.616970348
Atomization free energy at 298.15 K (kcal/mol): -1673.1881150731