Molecule SMILES: CC1=CC2CC2C1C#C
Rotational constants A, B, C (GHz): 2.26701, 1.73722, 1.12419
Dipole moment mu (Debye): 0.5601
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1123.2349
Zero-point vibrational energy (Hartree): 0.158798
Internal energy at 0 K (Hartree): -348.723663
Internal energy at 298.15 K (Hartree): -348.715196
Enthalpy at 298.15 K (Hartree): -348.714252
Free energy at 298.15 K (Hartree): -348.756434
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1945.268487365
Atomization energy at 298.15 K (kcal/mol): -1956.8435183791
Atomization enthalpy at 298.15 K (kcal/mol): -1967.512426397
Atomization free energy at 298.15 K (kcal/mol): -1816.8337102991