Molecule SMILES: CC1CC(C)(C#C)C1C
Rotational constants A, B, C (GHz): 1.9367, 1.4164, 1.31898
Dipole moment mu (Debye): 0.6119
Isotropic polarizability alpha (Bohr^3): 91.16
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1210.2009
Zero-point vibrational energy (Hartree): 0.20326
Internal energy at 0 K (Hartree): -351.125209
Internal energy at 298.15 K (Hartree): -351.11488
Enthalpy at 298.15 K (Hartree): -351.113936
Free energy at 298.15 K (Hartree): -351.159534
Heat capacity at 298.15 K (cal/mol K): 39.745
Atomization energy at 0 K (kcal/mol): -2196.556976451
Atomization energy at 298.15 K (kcal/mol): -2210.5177966831
Atomization enthalpy at 298.15 K (kcal/mol): -2223.558688721
Atomization free energy at 298.15 K (kcal/mol): -2042.3554248271