Molecule SMILES: CC1(OC1CC#N)C#C
Rotational constants A, B, C (GHz): 3.98347, 0.8561, 0.77723
Dipole moment mu (Debye): 4.9107
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1440.5302
Zero-point vibrational energy (Hartree): 0.120944
Internal energy at 0 K (Hartree): -400.708558
Internal energy at 298.15 K (Hartree): -400.699098
Enthalpy at 298.15 K (Hartree): -400.698154
Free energy at 298.15 K (Hartree): -400.743412
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1650.852559727
Atomization energy at 298.15 K (kcal/mol): -1659.137561054
Atomization enthalpy at 298.15 K (kcal/mol): -1668.027481057
Atomization free energy at 298.15 K (kcal/mol): -1543.217195975