Molecule SMILES: CC(C#C)C1(C)OC1C
Rotational constants A, B, C (GHz): 2.07619, 1.30015, 1.10464
Dipole moment mu (Debye): 1.2275
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1265.3269
Zero-point vibrational energy (Hartree): 0.178333
Internal energy at 0 K (Hartree): -387.05122
Internal energy at 298.15 K (Hartree): -387.04056
Enthalpy at 298.15 K (Hartree): -387.039615
Free energy at 298.15 K (Hartree): -387.086777
Heat capacity at 298.15 K (cal/mol K): 39.182
Atomization energy at 0 K (kcal/mol): -2013.7949802011
Atomization energy at 298.15 K (kcal/mol): -2025.7703619571
Atomization enthalpy at 298.15 K (kcal/mol): -2037.624634476
Atomization free energy at 298.15 K (kcal/mol): -1873.4814577651