Molecule SMILES: CC12CC(=O)C1(O2)C#N
Rotational constants A, B, C (GHz): 2.02285, 1.86229, 1.13692
Dipole moment mu (Debye): 5.1469
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1052.735
Zero-point vibrational energy (Hartree): 0.098517
Internal energy at 0 K (Hartree): -436.67576
Internal energy at 298.15 K (Hartree): -436.667562
Enthalpy at 298.15 K (Hartree): -436.666618
Free energy at 298.15 K (Hartree): -436.708696
Heat capacity at 298.15 K (cal/mol K): 29.784
Atomization energy at 0 K (kcal/mol): -1493.9382866961
Atomization energy at 298.15 K (kcal/mol): -1501.237471384
Atomization enthalpy at 298.15 K (kcal/mol): -1508.9413993771
Atomization free energy at 298.15 K (kcal/mol): -1398.214298782