Molecule SMILES: C1C(CO1)(CO)C#N
Rotational constants A, B, C (GHz): 2.66308, 1.91754, 1.38175
Dipole moment mu (Debye): 1.8622
Isotropic polarizability alpha (Bohr^3): 61.12
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 907.2256
Zero-point vibrational energy (Hartree): 0.118587
Internal energy at 0 K (Hartree): -399.779437
Internal energy at 298.15 K (Hartree): -399.771498
Enthalpy at 298.15 K (Hartree): -399.770553
Free energy at 298.15 K (Hartree): -399.812087
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1462.501968323
Atomization energy at 298.15 K (kcal/mol): -1470.8516030771
Atomization enthalpy at 298.15 K (kcal/mol): -1479.148527075
Atomization free energy at 298.15 K (kcal/mol): -1362.3546694681