Molecule SMILES: CC12CC(C1)OC2C#N
Rotational constants A, B, C (GHz): 2.61988, 1.65751, 1.27286
Dipole moment mu (Debye): 4.5562
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1027.2703
Zero-point vibrational energy (Hartree): 0.148515
Internal energy at 0 K (Hartree): -401.944801
Internal energy at 298.15 K (Hartree): -401.937041
Enthalpy at 298.15 K (Hartree): -401.936097
Free energy at 298.15 K (Hartree): -401.976825
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1798.7545485001
Atomization energy at 298.15 K (kcal/mol): -1809.8834206151
Atomization enthalpy at 298.15 K (kcal/mol): -1819.959332628
Atomization free energy at 298.15 K (kcal/mol): -1675.9723725061