Molecule SMILES: COCC1(CC1O)C#N
Rotational constants A, B, C (GHz): 2.35024, 1.21898, 0.92683
Dipole moment mu (Debye): 4.6154
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1292.1729
Zero-point vibrational energy (Hartree): 0.146218
Internal energy at 0 K (Hartree): -439.067815
Internal energy at 298.15 K (Hartree): -439.05831
Enthalpy at 298.15 K (Hartree): -439.057366
Free energy at 298.15 K (Hartree): -439.102306
Heat capacity at 298.15 K (cal/mol K): 34.256
Atomization energy at 0 K (kcal/mol): -1739.2710878631
Atomization energy at 298.15 K (kcal/mol): -1749.3043292641
Atomization enthalpy at 298.15 K (kcal/mol): -1759.380241277
Atomization free energy at 298.15 K (kcal/mol): -1617.7809529001