Molecule SMILES: CC1CC(C=O)C11CN1
Rotational constants A, B, C (GHz): 2.23176, 1.42155, 1.08686
Dipole moment mu (Debye): 2.7549
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1196.8935
Zero-point vibrational energy (Hartree): 0.169745
Internal energy at 0 K (Hartree): -403.12291
Internal energy at 298.15 K (Hartree): -403.113767
Enthalpy at 298.15 K (Hartree): -403.112823
Free energy at 298.15 K (Hartree): -403.157406
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -1910.1769290671
Atomization energy at 298.15 K (kcal/mol): -1922.2150617231
Atomization enthalpy at 298.15 K (kcal/mol): -1933.476965746
Atomization free energy at 298.15 K (kcal/mol): -1775.574993549