Molecule SMILES: COCC(C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.2616, 1.20857, 1.04182
Dipole moment mu (Debye): 3.1081
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1257.0165
Zero-point vibrational energy (Hartree): 0.143995
Internal energy at 0 K (Hartree): -401.911367
Internal energy at 298.15 K (Hartree): -401.900859
Enthalpy at 298.15 K (Hartree): -401.899914
Free energy at 298.15 K (Hartree): -401.947036
Heat capacity at 298.15 K (cal/mol K): 36.88
Atomization energy at 0 K (kcal/mol): -1777.7744125941
Atomization energy at 298.15 K (kcal/mol): -1787.1788899771
Atomization enthalpy at 298.15 K (kcal/mol): -1797.254174481
Atomization free energy at 298.15 K (kcal/mol): -1657.2795069051