Molecule SMILES: O=CC12CC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.39712, 1.42618, 1.1247
Dipole moment mu (Debye): 4.1343
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1107.8572
Zero-point vibrational energy (Hartree): 0.12409
Internal energy at 0 K (Hartree): -400.75109
Internal energy at 298.15 K (Hartree): -400.742986
Enthalpy at 298.15 K (Hartree): -400.742041
Free energy at 298.15 K (Hartree): -400.784032
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1677.541772515
Atomization energy at 298.15 K (kcal/mol): -1686.677676046
Atomization enthalpy at 298.15 K (kcal/mol): -1695.56696854
Atomization free energy at 298.15 K (kcal/mol): -1568.7066115551