Molecule SMILES: CC1CC2(O)C(C#N)C12
Rotational constants A, B, C (GHz): 2.08914, 1.67066, 1.1417
Dipole moment mu (Debye): 3.1679
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1112.7556
Zero-point vibrational energy (Hartree): 0.147002
Internal energy at 0 K (Hartree): -401.934436
Internal energy at 298.15 K (Hartree): -401.925728
Enthalpy at 298.15 K (Hartree): -401.924784
Free energy at 298.15 K (Hartree): -401.967403
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1792.2504177151
Atomization energy at 298.15 K (kcal/mol): -1802.784411298
Atomization enthalpy at 298.15 K (kcal/mol): -1812.860323311
Atomization free energy at 298.15 K (kcal/mol): -1670.059982708