Molecule SMILES: CC#CC1C2CC1(C)C2
Rotational constants A, B, C (GHz): 3.26563, 0.96687, 0.8651
Dipole moment mu (Debye): 0.3653
Isotropic polarizability alpha (Bohr^3): 93.67
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1463.3181
Zero-point vibrational energy (Hartree): 0.18163
Internal energy at 0 K (Hartree): -349.893095
Internal energy at 298.15 K (Hartree): -349.883614
Enthalpy at 298.15 K (Hartree): -349.88267
Free energy at 298.15 K (Hartree): -349.929538
Heat capacity at 298.15 K (cal/mol K): 34.996
Atomization energy at 0 K (kcal/mol): -2051.2459723391
Atomization energy at 298.15 K (kcal/mol): -2063.9618147151
Atomization enthalpy at 298.15 K (kcal/mol): -2075.816714743
Atomization free energy at 298.15 K (kcal/mol): -1911.744446549