Molecule SMILES: CC1(OC2CC12N)C#N
Rotational constants A, B, C (GHz): 2.41168, 1.60668, 1.35681
Dipole moment mu (Debye): 3.7005
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1020.1162
Zero-point vibrational energy (Hartree): 0.13491
Internal energy at 0 K (Hartree): -417.971998
Internal energy at 298.15 K (Hartree): -417.963378
Enthalpy at 298.15 K (Hartree): -417.962434
Free energy at 298.15 K (Hartree): -418.004714
Heat capacity at 298.15 K (cal/mol K): 32.992
Atomization energy at 0 K (kcal/mol): -1667.2167394291
Atomization energy at 298.15 K (kcal/mol): -1676.9167735511
Atomization enthalpy at 298.15 K (kcal/mol): -1686.399689559
Atomization free energy at 298.15 K (kcal/mol): -1551.24617363