Molecule SMILES: CC1(COC1C#N)C#C
Rotational constants A, B, C (GHz): 2.52899, 1.28817, 1.12873
Dipole moment mu (Debye): 4.087
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1135.5046
Zero-point vibrational energy (Hartree): 0.122084
Internal energy at 0 K (Hartree): -400.702673
Internal energy at 298.15 K (Hartree): -400.693675
Enthalpy at 298.15 K (Hartree): -400.692731
Free energy at 298.15 K (Hartree): -400.736693
Heat capacity at 298.15 K (cal/mol K): 32.637
Atomization energy at 0 K (kcal/mol): -1647.1596692621
Atomization energy at 298.15 K (kcal/mol): -1655.734579747
Atomization enthalpy at 298.15 K (kcal/mol): -1664.62449975
Atomization free energy at 298.15 K (kcal/mol): -1539.000963004