Molecule SMILES: CC#CC1CC2(C)CC12
Rotational constants A, B, C (GHz): 4.95384, 0.78322, 0.74825
Dipole moment mu (Debye): 0.1912
Isotropic polarizability alpha (Bohr^3): 92.94
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1629.1905
Zero-point vibrational energy (Hartree): 0.18115
Internal energy at 0 K (Hartree): -349.911683
Internal energy at 298.15 K (Hartree): -349.901859
Enthalpy at 298.15 K (Hartree): -349.900915
Free energy at 298.15 K (Hartree): -349.94775
Heat capacity at 298.15 K (cal/mol K): 35.804
Atomization energy at 0 K (kcal/mol): -2062.910109631
Atomization energy at 298.15 K (kcal/mol): -2075.4107164201
Atomization enthalpy at 298.15 K (kcal/mol): -2087.265616448
Atomization free energy at 298.15 K (kcal/mol): -1923.172640457