Molecule SMILES: CC12CC3(C#N)C1OC23
Rotational constants A, B, C (GHz): 3.96207, 1.31673, 1.1199
Dipole moment mu (Debye): 4.8511
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1076.5992
Zero-point vibrational energy (Hartree): 0.123503
Internal energy at 0 K (Hartree): -400.674731
Internal energy at 298.15 K (Hartree): -400.667129
Enthalpy at 298.15 K (Hartree): -400.666184
Free energy at 298.15 K (Hartree): -400.706638
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1629.625812784
Atomization energy at 298.15 K (kcal/mol): -1639.076725833
Atomization enthalpy at 298.15 K (kcal/mol): -1647.966018327
Atomization free energy at 298.15 K (kcal/mol): -1520.1411800091