Molecule SMILES: O=C(C#N)C1(CO1)C#C
Rotational constants A, B, C (GHz): 3.05389, 1.37001, 1.01407
Dipole moment mu (Debye): 3.8824
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.1018
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1085.549
Zero-point vibrational energy (Hartree): 0.074059
Internal energy at 0 K (Hartree): -435.431688
Internal energy at 298.15 K (Hartree): -435.423185
Enthalpy at 298.15 K (Hartree): -435.422241
Free energy at 298.15 K (Hartree): -435.465375
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1341.1235299621
Atomization energy at 298.15 K (kcal/mol): -1346.454218917
Atomization enthalpy at 298.15 K (kcal/mol): -1352.9721549
Atomization free energy at 298.15 K (kcal/mol): -1259.241763079