Molecule SMILES: CC
Rotational constants A, B, C (GHz): 80.46225, 19.90649, 19.90633
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 23.95
HOMO energy (Hartree): -0.3385
LUMO energy (Hartree): 0.1041
HOMO-LUMO gap (Hartree): 0.4426
Electronic spatial extent r2 (Bohr^2): 109.5031
Zero-point vibrational energy (Hartree): 0.074542
Internal energy at 0 K (Hartree): -79.764152
Internal energy at 298.15 K (Hartree): -79.760666
Enthalpy at 298.15 K (Hartree): -79.759722
Free energy at 298.15 K (Hartree): -79.787269
Heat capacity at 298.15 K (cal/mol K): 10.098
Atomization energy at 0 K (kcal/mol): -670.78829573
Atomization energy at 298.15 K (kcal/mol): -675.710476326
Atomization enthalpy at 298.15 K (kcal/mol): -679.860820852
Atomization free energy at 298.15 K (kcal/mol): -626.927299157