Molecule SMILES: C#CCC1CC1
Rotational constants A, B, C (GHz): 10.85908, 1.95333, 1.7863
Dipole moment mu (Debye): 0.6877
Isotropic polarizability alpha (Bohr^3): 58.69
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 694.8847
Zero-point vibrational energy (Hartree): 0.118801
Internal energy at 0 K (Hartree): -233.249538
Internal energy at 298.15 K (Hartree): -233.243054
Enthalpy at 298.15 K (Hartree): -233.24211
Free energy at 298.15 K (Hartree): -233.279588
Heat capacity at 298.15 K (cal/mol K): 23.656
Atomization energy at 0 K (kcal/mol): -1359.637555498
Atomization energy at 298.15 K (kcal/mol): -1368.012290612
Atomization enthalpy at 298.15 K (kcal/mol): -1375.718101132
Atomization free energy at 298.15 K (kcal/mol): -1270.24764343