Molecule SMILES: CC1CC1(C)C#C
Rotational constants A, B, C (GHz): 4.44246, 1.8875, 1.68841
Dipole moment mu (Debye): 0.9133
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 826.8948
Zero-point vibrational energy (Hartree): 0.146097
Internal energy at 0 K (Hartree): -272.545439
Internal energy at 298.15 K (Hartree): -272.537319
Enthalpy at 298.15 K (Hartree): -272.536374
Free energy at 298.15 K (Hartree): -272.577031
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1641.127425245
Atomization energy at 298.15 K (kcal/mol): -1651.1418413761
Atomization enthalpy at 298.15 K (kcal/mol): -1660.625384893
Atomization free energy at 298.15 K (kcal/mol): -1530.207051878