Molecule SMILES: CC1C2CC1C2C#C
Rotational constants A, B, C (GHz): 3.9424, 1.59871, 1.32291
Dipole moment mu (Debye): 0.673
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 977.3586
Zero-point vibrational energy (Hartree): 0.153768
Internal energy at 0 K (Hartree): -310.584805
Internal energy at 298.15 K (Hartree): -310.577341
Enthalpy at 298.15 K (Hartree): -310.576397
Free energy at 298.15 K (Hartree): -310.616139
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1761.981893591
Atomization energy at 298.15 K (kcal/mol): -1773.297135879
Atomization enthalpy at 298.15 K (kcal/mol): -1783.373675401
Atomization free energy at 298.15 K (kcal/mol): -1641.772504497