Molecule SMILES: CC12OCC1C2CC#N
Rotational constants A, B, C (GHz): 3.53448, 1.06777, 0.96526
Dipole moment mu (Debye): 3.9037
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1256.4891
Zero-point vibrational energy (Hartree): 0.14706
Internal energy at 0 K (Hartree): -401.926658
Internal energy at 298.15 K (Hartree): -401.918028
Enthalpy at 298.15 K (Hartree): -401.917083
Free energy at 298.15 K (Hartree): -401.960444
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1787.369652713
Atomization energy at 298.15 K (kcal/mol): -1797.952591998
Atomization enthalpy at 298.15 K (kcal/mol): -1808.027876502
Atomization free energy at 298.15 K (kcal/mol): -1665.693147577