Molecule SMILES: CC12CC1(C)C(O2)C#N
Rotational constants A, B, C (GHz): 2.78671, 1.33444, 1.09983
Dipole moment mu (Debye): 4.8227
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1158.1141
Zero-point vibrational energy (Hartree): 0.145672
Internal energy at 0 K (Hartree): -401.930076
Internal energy at 298.15 K (Hartree): -401.921047
Enthalpy at 298.15 K (Hartree): -401.920103
Free energy at 298.15 K (Hartree): -401.963592
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -1789.5144784751
Atomization energy at 298.15 K (kcal/mol): -1799.8470416691
Atomization enthalpy at 298.15 K (kcal/mol): -1809.922953682
Atomization free energy at 298.15 K (kcal/mol): -1667.6685459091