Molecule SMILES: C
Rotational constants A, B, C (GHz): 157.7118, 157.70997, 157.70699
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 13.21
HOMO energy (Hartree): -0.3877
LUMO energy (Hartree): 0.1171
HOMO-LUMO gap (Hartree): 0.5048
Electronic spatial extent r2 (Bohr^2): 35.3641
Zero-point vibrational energy (Hartree): 0.044749
Internal energy at 0 K (Hartree): -40.47893
Internal energy at 298.15 K (Hartree): -40.476062
Enthalpy at 298.15 K (Hartree): -40.475117
Free energy at 298.15 K (Hartree): -40.498597
Heat capacity at 298.15 K (cal/mol K): 6.469
Atomization energy at 0 K (kcal/mol): -395.999594594
Atomization energy at 298.15 K (kcal/mol): -398.643290011
Atomization enthalpy at 298.15 K (kcal/mol): -401.014646522
Atomization free energy at 298.15 K (kcal/mol): -372.471772148