Molecule SMILES: CC1C(CO)C1CC#N
Rotational constants A, B, C (GHz): 2.52973, 0.98531, 0.81182
Dipole moment mu (Debye): 2.4249
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1445.7115
Zero-point vibrational energy (Hartree): 0.169873
Internal energy at 0 K (Hartree): -403.144417
Internal energy at 298.15 K (Hartree): -403.134258
Enthalpy at 298.15 K (Hartree): -403.133314
Free energy at 298.15 K (Hartree): -403.180416
Heat capacity at 298.15 K (cal/mol K): 36.135
Atomization energy at 0 K (kcal/mol): -1923.67276513
Atomization energy at 298.15 K (kcal/mol): -1935.073348642
Atomization enthalpy at 298.15 K (kcal/mol): -1946.335252665
Atomization free energy at 298.15 K (kcal/mol): -1790.013975639