Molecule SMILES: CC12CC3C(O1)C23C#N
Rotational constants A, B, C (GHz): 2.69542, 1.56963, 1.32349
Dipole moment mu (Debye): 3.5414
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1004.8788
Zero-point vibrational energy (Hartree): 0.12412
Internal energy at 0 K (Hartree): -400.706477
Internal energy at 298.15 K (Hartree): -400.698916
Enthalpy at 298.15 K (Hartree): -400.697972
Free energy at 298.15 K (Hartree): -400.738435
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1649.5467134981
Atomization energy at 298.15 K (kcal/mol): -1659.0233544161
Atomization enthalpy at 298.15 K (kcal/mol): -1667.913274419
Atomization free energy at 298.15 K (kcal/mol): -1540.094083682