Molecule SMILES: CC1=CC(CC#C)CC1
Rotational constants A, B, C (GHz): 3.21603, 0.93986, 0.76078
Dipole moment mu (Debye): 0.9939
Isotropic polarizability alpha (Bohr^3): 91.89
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1531.0794
Zero-point vibrational energy (Hartree): 0.181551
Internal energy at 0 K (Hartree): -349.946993
Internal energy at 298.15 K (Hartree): -349.937479
Enthalpy at 298.15 K (Hartree): -349.936534
Free energy at 298.15 K (Hartree): -349.981577
Heat capacity at 298.15 K (cal/mol K): 35.769
Atomization energy at 0 K (kcal/mol): -2085.0674524211
Atomization energy at 298.15 K (kcal/mol): -2097.7625870001
Atomization enthalpy at 298.15 K (kcal/mol): -2109.616859519
Atomization free energy at 298.15 K (kcal/mol): -1944.3993874001