Molecule SMILES: CC12CC1(CC#N)OC2
Rotational constants A, B, C (GHz): 2.77011, 1.33662, 1.07643
Dipole moment mu (Debye): 2.6566
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1151.773
Zero-point vibrational energy (Hartree): 0.14656
Internal energy at 0 K (Hartree): -401.927099
Internal energy at 298.15 K (Hartree): -401.918341
Enthalpy at 298.15 K (Hartree): -401.917397
Free energy at 298.15 K (Hartree): -401.960822
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1787.6463841821
Atomization energy at 298.15 K (kcal/mol): -1798.1490023151
Atomization enthalpy at 298.15 K (kcal/mol): -1808.224914328
Atomization free energy at 298.15 K (kcal/mol): -1665.9303459791