Molecule SMILES: O=CC12CC(O1)C2C#N
Rotational constants A, B, C (GHz): 2.30345, 1.62918, 1.15611
Dipole moment mu (Debye): 4.7648
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1039.2312
Zero-point vibrational energy (Hartree): 0.099091
Internal energy at 0 K (Hartree): -436.625183
Internal energy at 298.15 K (Hartree): -436.617305
Enthalpy at 298.15 K (Hartree): -436.616361
Free energy at 298.15 K (Hartree): -436.658795
Heat capacity at 298.15 K (cal/mol K): 28.13
Atomization energy at 0 K (kcal/mol): -1462.2007640031
Atomization energy at 298.15 K (kcal/mol): -1469.700751571
Atomization enthalpy at 298.15 K (kcal/mol): -1477.404679564
Atomization free energy at 298.15 K (kcal/mol): -1366.900972173