Molecule SMILES: CC1C2CC1(CC#N)O2
Rotational constants A, B, C (GHz): 2.66028, 1.35261, 1.08193
Dipole moment mu (Debye): 2.4332
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1149.08
Zero-point vibrational energy (Hartree): 0.146695
Internal energy at 0 K (Hartree): -401.899414
Internal energy at 298.15 K (Hartree): -401.890907
Enthalpy at 298.15 K (Hartree): -401.889962
Free energy at 298.15 K (Hartree): -401.93309
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -1770.2737975171
Atomization energy at 298.15 K (kcal/mol): -1780.9339204091
Atomization enthalpy at 298.15 K (kcal/mol): -1791.009204913
Atomization free energy at 298.15 K (kcal/mol): -1648.5282663911