Molecule SMILES: CC1C(O)C=CC11CN1
Rotational constants A, B, C (GHz): 2.53028, 1.5574, 1.15988
Dipole moment mu (Debye): 0.6532
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1113.2469
Zero-point vibrational energy (Hartree): 0.171782
Internal energy at 0 K (Hartree): -403.130209
Internal energy at 298.15 K (Hartree): -403.121675
Enthalpy at 298.15 K (Hartree): -403.12073
Free energy at 298.15 K (Hartree): -403.163052
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1914.757117258
Atomization energy at 298.15 K (kcal/mol): -1927.177402895
Atomization enthalpy at 298.15 K (kcal/mol): -1938.438679409
Atomization free energy at 298.15 K (kcal/mol): -1779.117909363