Molecule SMILES: CCCC
Rotational constants A, B, C (GHz): 23.44662, 3.60588, 3.38683
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 45.71
HOMO energy (Hartree): -0.317
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.4107
Electronic spatial extent r2 (Bohr^2): 426.2996
Zero-point vibrational energy (Hartree): 0.131708
Internal energy at 0 K (Hartree): -158.340943
Internal energy at 298.15 K (Hartree): -158.33517
Enthalpy at 298.15 K (Hartree): -158.334226
Free energy at 298.15 K (Hartree): -158.36894
Heat capacity at 298.15 K (cal/mol K): 19.668
Atomization energy at 0 K (kcal/mol): -1224.348497625
Atomization energy at 298.15 K (kcal/mol): -1233.16813662
Atomization enthalpy at 298.15 K (kcal/mol): -1240.875202158
Atomization free energy at 298.15 K (kcal/mol): -1138.553584618