Molecule SMILES: CC1OC2C1C2(O)C#N
Rotational constants A, B, C (GHz): 3.98492, 1.11496, 1.02645
Dipole moment mu (Debye): 4.5179
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1175.2369
Zero-point vibrational energy (Hartree): 0.12273
Internal energy at 0 K (Hartree): -437.848382
Internal energy at 298.15 K (Hartree): -437.840037
Enthalpy at 298.15 K (Hartree): -437.839093
Free energy at 298.15 K (Hartree): -437.881108
Heat capacity at 298.15 K (cal/mol K): 31.359
Atomization energy at 0 K (kcal/mol): -1601.9175253801
Atomization energy at 298.15 K (kcal/mol): -1610.9015717331
Atomization enthalpy at 298.15 K (kcal/mol): -1619.791491736
Atomization free energy at 298.15 K (kcal/mol): -1492.690798804