Molecule SMILES: CC(C#C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.89015, 1.56568, 1.38601
Dipole moment mu (Debye): 0.5489
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1031.3587
Zero-point vibrational energy (Hartree): 0.174714
Internal energy at 0 K (Hartree): -311.830634
Internal energy at 298.15 K (Hartree): -311.821424
Enthalpy at 298.15 K (Hartree): -311.82048
Free energy at 298.15 K (Hartree): -311.863868
Heat capacity at 298.15 K (cal/mol K): 34.98
Atomization energy at 0 K (kcal/mol): -1915.899183638
Atomization energy at 298.15 K (kcal/mol): -1927.8959007
Atomization enthalpy at 298.15 K (kcal/mol): -1939.158432232
Atomization free energy at 298.15 K (kcal/mol): -1783.5110998721