Molecule SMILES: CCC1(CC#C)OC1C
Rotational constants A, B, C (GHz): 1.93343, 1.25636, 0.96843
Dipole moment mu (Debye): 1.3073
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1358.1393
Zero-point vibrational energy (Hartree): 0.178849
Internal energy at 0 K (Hartree): -387.050359
Internal energy at 298.15 K (Hartree): -387.039842
Enthalpy at 298.15 K (Hartree): -387.038897
Free energy at 298.15 K (Hartree): -387.086355
Heat capacity at 298.15 K (cal/mol K): 38.401
Atomization energy at 0 K (kcal/mol): -2013.2546949521
Atomization energy at 298.15 K (kcal/mol): -2025.3198104951
Atomization enthalpy at 298.15 K (kcal/mol): -2037.174083014
Atomization free energy at 298.15 K (kcal/mol): -1873.2166489671