Molecule SMILES: CC1C2OC2C1CC#N
Rotational constants A, B, C (GHz): 3.2146, 1.19059, 1.00248
Dipole moment mu (Debye): 3.7631
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1190.5616
Zero-point vibrational energy (Hartree): 0.147158
Internal energy at 0 K (Hartree): -401.927475
Internal energy at 298.15 K (Hartree): -401.918969
Enthalpy at 298.15 K (Hartree): -401.918024
Free energy at 298.15 K (Hartree): -401.960919
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -1787.8823275661
Atomization energy at 298.15 K (kcal/mol): -1798.543077967
Atomization enthalpy at 298.15 K (kcal/mol): -1808.618362471
Atomization free energy at 298.15 K (kcal/mol): -1665.991214352