Molecule SMILES: CC1(CO1)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.38291, 1.58653, 1.16786
Dipole moment mu (Debye): 5.3548
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1079.9025
Zero-point vibrational energy (Hartree): 0.134738
Internal energy at 0 K (Hartree): -417.966318
Internal energy at 298.15 K (Hartree): -417.957631
Enthalpy at 298.15 K (Hartree): -417.956687
Free energy at 298.15 K (Hartree): -417.99992
Heat capacity at 298.15 K (cal/mol K): 32.313
Atomization energy at 0 K (kcal/mol): -1663.6524883091
Atomization energy at 298.15 K (kcal/mol): -1673.310479328
Atomization enthalpy at 298.15 K (kcal/mol): -1682.793395336
Atomization free energy at 298.15 K (kcal/mol): -1548.237895484