Molecule SMILES: CCCC1CC1CC#C
Rotational constants A, B, C (GHz): 4.36219, 0.61804, 0.58103
Dipole moment mu (Debye): 0.8943
Isotropic polarizability alpha (Bohr^3): 93.07
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1992.0451
Zero-point vibrational energy (Hartree): 0.20369
Internal energy at 0 K (Hartree): -351.116018
Internal energy at 298.15 K (Hartree): -351.10539
Enthalpy at 298.15 K (Hartree): -351.104446
Free energy at 298.15 K (Hartree): -351.152531
Heat capacity at 298.15 K (cal/mol K): 38.897
Atomization energy at 0 K (kcal/mol): -2190.789541232
Atomization energy at 298.15 K (kcal/mol): -2204.5627362731
Atomization enthalpy at 298.15 K (kcal/mol): -2217.603628311
Atomization free energy at 298.15 K (kcal/mol): -2037.9609793001