Molecule SMILES: CCC1(C)OC1CC#C
Rotational constants A, B, C (GHz): 3.43171, 0.84201, 0.76455
Dipole moment mu (Debye): 2.0292
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1579.5956
Zero-point vibrational energy (Hartree): 0.178674
Internal energy at 0 K (Hartree): -387.048375
Internal energy at 298.15 K (Hartree): -387.037789
Enthalpy at 298.15 K (Hartree): -387.036845
Free energy at 298.15 K (Hartree): -387.084618
Heat capacity at 298.15 K (cal/mol K): 38.481
Atomization energy at 0 K (kcal/mol): -2012.0097170961
Atomization energy at 298.15 K (kcal/mol): -2024.031534518
Atomization enthalpy at 298.15 K (kcal/mol): -2035.886434546
Atomization free energy at 298.15 K (kcal/mol): -1872.126665834