Molecule SMILES: C#CCC1=CCCOC1
Rotational constants A, B, C (GHz): 3.64424, 0.99065, 0.86088
Dipole moment mu (Debye): 1.5027
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1372.4164
Zero-point vibrational energy (Hartree): 0.159088
Internal energy at 0 K (Hartree): -385.862579
Internal energy at 298.15 K (Hartree): -385.853869
Enthalpy at 298.15 K (Hartree): -385.852924
Free energy at 298.15 K (Hartree): -385.896384
Heat capacity at 298.15 K (cal/mol K): 32.924
Atomization energy at 0 K (kcal/mol): -1895.763674846
Atomization energy at 298.15 K (kcal/mol): -1907.1855936641
Atomization enthalpy at 298.15 K (kcal/mol): -1917.853874173
Atomization free energy at 298.15 K (kcal/mol): -1767.7217184141