Molecule SMILES: CC1C2CC2(C#N)C1=O
Rotational constants A, B, C (GHz): 3.16043, 1.29963, 1.03245
Dipole moment mu (Debye): 5.6019
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1147.74
Zero-point vibrational energy (Hartree): 0.123708
Internal energy at 0 K (Hartree): -400.757933
Internal energy at 298.15 K (Hartree): -400.749614
Enthalpy at 298.15 K (Hartree): -400.748669
Free energy at 298.15 K (Hartree): -400.790955
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1681.835816602
Atomization energy at 298.15 K (kcal/mol): -1690.8368056981
Atomization enthalpy at 298.15 K (kcal/mol): -1699.726098192
Atomization free energy at 298.15 K (kcal/mol): -1573.0508563621