Molecule SMILES: CC#CC12CC1(C)CC2
Rotational constants A, B, C (GHz): 2.99717, 0.97, 0.8607
Dipole moment mu (Debye): 0.4115
Isotropic polarizability alpha (Bohr^3): 95.54
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1482.4085
Zero-point vibrational energy (Hartree): 0.181007
Internal energy at 0 K (Hartree): -349.918456
Internal energy at 298.15 K (Hartree): -349.908518
Enthalpy at 298.15 K (Hartree): -349.907573
Free energy at 298.15 K (Hartree): -349.955979
Heat capacity at 298.15 K (cal/mol K): 36.154
Atomization energy at 0 K (kcal/mol): -2067.160228088
Atomization energy at 298.15 K (kcal/mol): -2079.5892988511
Atomization enthalpy at 298.15 K (kcal/mol): -2091.44357137
Atomization free energy at 298.15 K (kcal/mol): -1928.3364120181