Molecule SMILES: CC1OC2(C)C(C#N)C12
Rotational constants A, B, C (GHz): 2.13251, 1.70936, 1.16838
Dipole moment mu (Debye): 4.8844
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1110.4797
Zero-point vibrational energy (Hartree): 0.14633
Internal energy at 0 K (Hartree): -401.932877
Internal energy at 298.15 K (Hartree): -401.924073
Enthalpy at 298.15 K (Hartree): -401.923129
Free energy at 298.15 K (Hartree): -401.966029
Heat capacity at 298.15 K (cal/mol K): 32.908
Atomization energy at 0 K (kcal/mol): -1791.2721311841
Atomization energy at 298.15 K (kcal/mol): -1801.7458839031
Atomization enthalpy at 298.15 K (kcal/mol): -1811.821795916
Atomization free energy at 298.15 K (kcal/mol): -1669.197785342