Molecule SMILES: CCC1(CC1C#C)OC
Rotational constants A, B, C (GHz): 2.17163, 1.20189, 1.01301
Dipole moment mu (Debye): 0.7546
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1323.1477
Zero-point vibrational energy (Hartree): 0.179016
Internal energy at 0 K (Hartree): -387.039183
Internal energy at 298.15 K (Hartree): -387.028739
Enthalpy at 298.15 K (Hartree): -387.027795
Free energy at 298.15 K (Hartree): -387.074506
Heat capacity at 298.15 K (cal/mol K): 38.411
Atomization energy at 0 K (kcal/mol): -2006.241654368
Atomization energy at 298.15 K (kcal/mol): -2018.3525780681
Atomization enthalpy at 298.15 K (kcal/mol): -2030.207478096
Atomization free energy at 298.15 K (kcal/mol): -1865.7812948261