Molecule SMILES: CC1C(C#C)C2CC12C
Rotational constants A, B, C (GHz): 2.95511, 1.28609, 1.08201
Dipole moment mu (Debye): 0.9495
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1212.2545
Zero-point vibrational energy (Hartree): 0.180631
Internal energy at 0 K (Hartree): -349.903157
Internal energy at 298.15 K (Hartree): -349.893677
Enthalpy at 298.15 K (Hartree): -349.892733
Free energy at 298.15 K (Hartree): -349.936829
Heat capacity at 298.15 K (cal/mol K): 36.531
Atomization energy at 0 K (kcal/mol): -2057.5599678971
Atomization energy at 298.15 K (kcal/mol): -2070.2764377821
Atomization enthalpy at 298.15 K (kcal/mol): -2082.13133781
Atomization free energy at 298.15 K (kcal/mol): -1916.319614668