Molecule SMILES: CC(C#C)C1(C)CC1C
Rotational constants A, B, C (GHz): 1.97748, 1.35255, 1.10413
Dipole moment mu (Debye): 0.4977
Isotropic polarizability alpha (Bohr^3): 91.28
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1290.8832
Zero-point vibrational energy (Hartree): 0.202809
Internal energy at 0 K (Hartree): -351.119777
Internal energy at 298.15 K (Hartree): -351.109065
Enthalpy at 298.15 K (Hartree): -351.108121
Free energy at 298.15 K (Hartree): -351.154891
Heat capacity at 298.15 K (cal/mol K): 40.506
Atomization energy at 0 K (kcal/mol): -2193.148347563
Atomization energy at 298.15 K (kcal/mol): -2206.8688318481
Atomization enthalpy at 298.15 K (kcal/mol): -2219.909723886
Atomization free energy at 298.15 K (kcal/mol): -2039.4419005401