Molecule SMILES: CC1C2CC1C(O2)C#N
Rotational constants A, B, C (GHz): 4.26471, 1.13723, 1.09218
Dipole moment mu (Debye): 4.8124
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1155.4725
Zero-point vibrational energy (Hartree): 0.148838
Internal energy at 0 K (Hartree): -401.937484
Internal energy at 298.15 K (Hartree): -401.929735
Enthalpy at 298.15 K (Hartree): -401.928791
Free energy at 298.15 K (Hartree): -401.969629
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1794.1630651471
Atomization energy at 298.15 K (kcal/mol): -1805.2988398611
Atomization enthalpy at 298.15 K (kcal/mol): -1815.374751874
Atomization free energy at 298.15 K (kcal/mol): -1671.4568177421