Molecule SMILES: CC1=CCC(CC#C)C1
Rotational constants A, B, C (GHz): 4.25941, 0.86539, 0.80251
Dipole moment mu (Debye): 0.9465
Isotropic polarizability alpha (Bohr^3): 90.71
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1499.6143
Zero-point vibrational energy (Hartree): 0.181615
Internal energy at 0 K (Hartree): -349.94653
Internal energy at 298.15 K (Hartree): -349.937104
Enthalpy at 298.15 K (Hartree): -349.93616
Free energy at 298.15 K (Hartree): -349.980965
Heat capacity at 298.15 K (cal/mol K): 35.635
Atomization energy at 0 K (kcal/mol): -2084.776915754
Atomization energy at 298.15 K (kcal/mol): -2097.5272711251
Atomization enthalpy at 298.15 K (kcal/mol): -2109.382171153
Atomization free energy at 298.15 K (kcal/mol): -1944.0153518921