Molecule SMILES: CC12CC(O)C1C2C#N
Rotational constants A, B, C (GHz): 2.25376, 1.63966, 1.17332
Dipole moment mu (Debye): 4.5497
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1094.9316
Zero-point vibrational energy (Hartree): 0.147516
Internal energy at 0 K (Hartree): -401.940674
Internal energy at 298.15 K (Hartree): -401.932133
Enthalpy at 298.15 K (Hartree): -401.931189
Free energy at 298.15 K (Hartree): -401.973463
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1796.1648188571
Atomization energy at 298.15 K (kcal/mol): -1806.8036064431
Atomization enthalpy at 298.15 K (kcal/mol): -1816.879518456
Atomization free energy at 298.15 K (kcal/mol): -1673.862687248