Molecule SMILES: CC(C#C)C1CCC=C1
Rotational constants A, B, C (GHz): 3.00624, 1.12613, 0.85542
Dipole moment mu (Debye): 0.7336
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1378.7322
Zero-point vibrational energy (Hartree): 0.182065
Internal energy at 0 K (Hartree): -349.938991
Internal energy at 298.15 K (Hartree): -349.929724
Enthalpy at 298.15 K (Hartree): -349.92878
Free energy at 298.15 K (Hartree): -349.973069
Heat capacity at 298.15 K (cal/mol K): 35.375
Atomization energy at 0 K (kcal/mol): -2080.046125403
Atomization energy at 298.15 K (kcal/mol): -2092.8962547051
Atomization enthalpy at 298.15 K (kcal/mol): -2104.751154733
Atomization free energy at 298.15 K (kcal/mol): -1939.0605408281