Molecule SMILES: CC(C#C)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.22468, 1.23414, 0.92234
Dipole moment mu (Debye): 0.756
Isotropic polarizability alpha (Bohr^3): 91.67
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1384.1718
Zero-point vibrational energy (Hartree): 0.20299
Internal energy at 0 K (Hartree): -351.116398
Internal energy at 298.15 K (Hartree): -351.105517
Enthalpy at 298.15 K (Hartree): -351.104573
Free energy at 298.15 K (Hartree): -351.152125
Heat capacity at 298.15 K (cal/mol K): 40.265
Atomization energy at 0 K (kcal/mol): -2191.027994652
Atomization energy at 298.15 K (kcal/mol): -2204.6424299161
Atomization enthalpy at 298.15 K (kcal/mol): -2217.683321954
Atomization free energy at 298.15 K (kcal/mol): -2037.7062106461