Molecule SMILES: C1CC(C1)COCC#N
Rotational constants A, B, C (GHz): 5.60655, 0.61456, 0.57494
Dipole moment mu (Debye): 4.5529
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1901.7024
Zero-point vibrational energy (Hartree): 0.170343
Internal energy at 0 K (Hartree): -403.13597
Internal energy at 298.15 K (Hartree): -403.12646
Enthalpy at 298.15 K (Hartree): -403.125515
Free energy at 298.15 K (Hartree): -403.17193
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1918.372196607
Atomization energy at 298.15 K (kcal/mol): -1930.18003346
Atomization enthalpy at 298.15 K (kcal/mol): -1941.441309974
Atomization free energy at 298.15 K (kcal/mol): -1784.688934265