Molecule SMILES: CC1C2CC2(C#C)C1C
Rotational constants A, B, C (GHz): 2.97675, 1.23008, 1.04337
Dipole moment mu (Debye): 0.8919
Isotropic polarizability alpha (Bohr^3): 90.62
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1246.3593
Zero-point vibrational energy (Hartree): 0.180821
Internal energy at 0 K (Hartree): -349.904037
Internal energy at 298.15 K (Hartree): -349.89459
Enthalpy at 298.15 K (Hartree): -349.893646
Free energy at 298.15 K (Hartree): -349.937637
Heat capacity at 298.15 K (cal/mol K): 36.622
Atomization energy at 0 K (kcal/mol): -2058.1121758171
Atomization energy at 298.15 K (kcal/mol): -2070.8493534991
Atomization enthalpy at 298.15 K (kcal/mol): -2082.704253527
Atomization free energy at 298.15 K (kcal/mol): -1916.8266419401