Molecule SMILES: CC#CC1C2CC2C1C
Rotational constants A, B, C (GHz): 2.84467, 1.04718, 0.91566
Dipole moment mu (Debye): 0.0149
Isotropic polarizability alpha (Bohr^3): 91.11
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1405.5349
Zero-point vibrational energy (Hartree): 0.181438
Internal energy at 0 K (Hartree): -349.907593
Internal energy at 298.15 K (Hartree): -349.897856
Enthalpy at 298.15 K (Hartree): -349.896912
Free energy at 298.15 K (Hartree): -349.943778
Heat capacity at 298.15 K (cal/mol K): 35.466
Atomization energy at 0 K (kcal/mol): -2060.3435978211
Atomization energy at 298.15 K (kcal/mol): -2072.8987978931
Atomization enthalpy at 298.15 K (kcal/mol): -2084.753697921
Atomization free energy at 298.15 K (kcal/mol): -1920.6801747091