Molecule SMILES: CCC1(CC)OC1C#C
Rotational constants A, B, C (GHz): 2.64166, 1.13439, 0.92159
Dipole moment mu (Debye): 1.6686
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1362.1464
Zero-point vibrational energy (Hartree): 0.179111
Internal energy at 0 K (Hartree): -387.045901
Internal energy at 298.15 K (Hartree): -387.035489
Enthalpy at 298.15 K (Hartree): -387.034545
Free energy at 298.15 K (Hartree): -387.081388
Heat capacity at 298.15 K (cal/mol K): 38.235
Atomization energy at 0 K (kcal/mol): -2010.4572598301
Atomization energy at 298.15 K (kcal/mol): -2022.5882638181
Atomization enthalpy at 298.15 K (kcal/mol): -2034.443163846
Atomization free energy at 298.15 K (kcal/mol): -1870.0998117641