Molecule SMILES: CC12CC(CC#N)(C1)O2
Rotational constants A, B, C (GHz): 4.07443, 1.03249, 0.95736
Dipole moment mu (Debye): 4.93
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1268.5581
Zero-point vibrational energy (Hartree): 0.146236
Internal energy at 0 K (Hartree): -401.909103
Internal energy at 298.15 K (Hartree): -401.900521
Enthalpy at 298.15 K (Hartree): -401.899577
Free energy at 298.15 K (Hartree): -401.94255
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1776.3537322181
Atomization energy at 298.15 K (kcal/mol): -1786.9667919351
Atomization enthalpy at 298.15 K (kcal/mol): -1797.042703948
Atomization free energy at 298.15 K (kcal/mol): -1654.4645015311