Molecule SMILES: COCC1(O)CC1C#N
Rotational constants A, B, C (GHz): 2.5548, 1.05588, 0.84803
Dipole moment mu (Debye): 3.7738
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1384.5457
Zero-point vibrational energy (Hartree): 0.145538
Internal energy at 0 K (Hartree): -439.071513
Internal energy at 298.15 K (Hartree): -439.061834
Enthalpy at 298.15 K (Hartree): -439.06089
Free energy at 298.15 K (Hartree): -439.106524
Heat capacity at 298.15 K (cal/mol K): 34.593
Atomization energy at 0 K (kcal/mol): -1741.5916161451
Atomization energy at 298.15 K (kcal/mol): -1751.51567098
Atomization enthalpy at 298.15 K (kcal/mol): -1761.591582993
Atomization free energy at 298.15 K (kcal/mol): -1620.427785862