Molecule SMILES: CC1(C)CCOC1C#N
Rotational constants A, B, C (GHz): 2.15865, 1.63303, 1.23605
Dipole moment mu (Debye): 4.1236
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1108.319
Zero-point vibrational energy (Hartree): 0.170617
Internal energy at 0 K (Hartree): -403.174603
Internal energy at 298.15 K (Hartree): -403.165306
Enthalpy at 298.15 K (Hartree): -403.164361
Free energy at 298.15 K (Hartree): -403.208556
Heat capacity at 298.15 K (cal/mol K): 34.533
Atomization energy at 0 K (kcal/mol): -1942.6147518041
Atomization energy at 298.15 K (kcal/mol): -1954.5562480741
Atomization enthalpy at 298.15 K (kcal/mol): -1965.817524588
Atomization free energy at 298.15 K (kcal/mol): -1807.672078899