Molecule SMILES: CCC#CC1CC1(C)C
Rotational constants A, B, C (GHz): 4.12253, 0.64891, 0.61661
Dipole moment mu (Debye): 0.1951
Isotropic polarizability alpha (Bohr^3): 98.61
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1968.4168
Zero-point vibrational energy (Hartree): 0.203359
Internal energy at 0 K (Hartree): -351.13538
Internal energy at 298.15 K (Hartree): -351.124419
Enthalpy at 298.15 K (Hartree): -351.123475
Free energy at 298.15 K (Hartree): -351.172274
Heat capacity at 298.15 K (cal/mol K): 39.818
Atomization energy at 0 K (kcal/mol): -2202.93937049
Atomization energy at 298.15 K (kcal/mol): -2216.5036050341
Atomization enthalpy at 298.15 K (kcal/mol): -2229.544497072
Atomization free energy at 298.15 K (kcal/mol): -2050.3498894871