Molecule SMILES: CC12CC(C1C#N)C2=O
Rotational constants A, B, C (GHz): 3.08155, 1.32846, 1.1309
Dipole moment mu (Debye): 1.4882
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1085.843
Zero-point vibrational energy (Hartree): 0.123847
Internal energy at 0 K (Hartree): -400.735341
Internal energy at 298.15 K (Hartree): -400.727226
Enthalpy at 298.15 K (Hartree): -400.726281
Free energy at 298.15 K (Hartree): -400.768011
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1667.6591332741
Atomization energy at 298.15 K (kcal/mol): -1676.788134206
Atomization enthalpy at 298.15 K (kcal/mol): -1685.6774267
Atomization free energy at 298.15 K (kcal/mol): -1558.6532898661