Molecule SMILES: C1C2C3C4C1C1C2C3C41
Rotational constants A, B, C (GHz): 2.96826, 2.44874, 2.2112
Dipole moment mu (Debye): 0.0959
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 772.1234
Zero-point vibrational energy (Hartree): 0.164174
Internal energy at 0 K (Hartree): -348.70528
Internal energy at 298.15 K (Hartree): -348.70015
Enthalpy at 298.15 K (Hartree): -348.699206
Free energy at 298.15 K (Hartree): -348.734312
Heat capacity at 298.15 K (cal/mol K): 24.325
Atomization energy at 0 K (kcal/mol): -1933.7329894181
Atomization energy at 298.15 K (kcal/mol): -1947.4020179651
Atomization enthalpy at 298.15 K (kcal/mol): -1958.070925983
Atomization free energy at 298.15 K (kcal/mol): -1802.951956201