Molecule SMILES: CC1C2OC1C2(O)C#N
Rotational constants A, B, C (GHz): 3.74614, 1.28058, 1.07314
Dipole moment mu (Debye): 4.1151
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1112.5042
Zero-point vibrational energy (Hartree): 0.122461
Internal energy at 0 K (Hartree): -437.820216
Internal energy at 298.15 K (Hartree): -437.811937
Enthalpy at 298.15 K (Hartree): -437.810993
Free energy at 298.15 K (Hartree): -437.852683
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -1584.2431068861
Atomization energy at 298.15 K (kcal/mol): -1593.268568833
Atomization enthalpy at 298.15 K (kcal/mol): -1602.158488836
Atomization free energy at 298.15 K (kcal/mol): -1474.853855479