Molecule SMILES: CC1(C#N)C2COCC12
Rotational constants A, B, C (GHz): 3.56585, 1.1977, 1.15731
Dipole moment mu (Debye): 3.2291
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1117.9951
Zero-point vibrational energy (Hartree): 0.148876
Internal energy at 0 K (Hartree): -401.95768
Internal energy at 298.15 K (Hartree): -401.949552
Enthalpy at 298.15 K (Hartree): -401.948608
Free energy at 298.15 K (Hartree): -401.990143
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1806.836236911
Atomization energy at 298.15 K (kcal/mol): -1817.734185714
Atomization enthalpy at 298.15 K (kcal/mol): -1827.810097727
Atomization free energy at 298.15 K (kcal/mol): -1684.329537368