Molecule SMILES: C#CCC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.47553, 1.07795, 0.80629
Dipole moment mu (Debye): 1.0209
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1436.966
Zero-point vibrational energy (Hartree): 0.156162
Internal energy at 0 K (Hartree): -348.671456
Internal energy at 298.15 K (Hartree): -348.661626
Enthalpy at 298.15 K (Hartree): -348.660682
Free energy at 298.15 K (Hartree): -348.706586
Heat capacity at 298.15 K (cal/mol K): 36.442
Atomization energy at 0 K (kcal/mol): -1912.508125002
Atomization energy at 298.15 K (kcal/mol): -1923.2278612491
Atomization enthalpy at 298.15 K (kcal/mol): -1933.896769267
Atomization free energy at 298.15 K (kcal/mol): -1785.5536416671