Molecule SMILES: CC1(CO)OC1C#N
Rotational constants A, B, C (GHz): 5.22643, 1.21583, 1.1197
Dipole moment mu (Debye): 2.9132
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1042.4034
Zero-point vibrational energy (Hartree): 0.116834
Internal energy at 0 K (Hartree): -399.786872
Internal energy at 298.15 K (Hartree): -399.778416
Enthalpy at 298.15 K (Hartree): -399.777472
Free energy at 298.15 K (Hartree): -399.819973
Heat capacity at 298.15 K (cal/mol K): 29.901
Atomization energy at 0 K (kcal/mol): -1467.1674977381
Atomization energy at 298.15 K (kcal/mol): -1475.192710339
Atomization enthalpy at 298.15 K (kcal/mol): -1483.490261846
Atomization free energy at 298.15 K (kcal/mol): -1367.303205442