Molecule SMILES: CC1OC1(CO)C#N
Rotational constants A, B, C (GHz): 2.62738, 1.80291, 1.26975
Dipole moment mu (Debye): 4.8703
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 973.4342
Zero-point vibrational energy (Hartree): 0.11684
Internal energy at 0 K (Hartree): -399.784137
Internal energy at 298.15 K (Hartree): -399.775597
Enthalpy at 298.15 K (Hartree): -399.774652
Free energy at 298.15 K (Hartree): -399.817429
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1465.451260623
Atomization energy at 298.15 K (kcal/mol): -1473.423762468
Atomization enthalpy at 298.15 K (kcal/mol): -1481.720686466
Atomization free energy at 298.15 K (kcal/mol): -1365.706822546