Molecule SMILES: CCCC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.02662, 1.10314, 1.0797
Dipole moment mu (Debye): 0.2117
Isotropic polarizability alpha (Bohr^3): 83.0
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.376
Electronic spatial extent r2 (Bohr^2): 1232.4435
Zero-point vibrational energy (Hartree): 0.201125
Internal energy at 0 K (Hartree): -313.031823
Internal energy at 298.15 K (Hartree): -313.023609
Enthalpy at 298.15 K (Hartree): -313.022664
Free energy at 298.15 K (Hartree): -313.064848
Heat capacity at 298.15 K (cal/mol K): 31.615
Atomization energy at 0 K (kcal/mol): -2041.804471925
Atomization energy at 298.15 K (kcal/mol): -2056.2032934391
Atomization enthalpy at 298.15 K (kcal/mol): -2068.651189472
Atomization free energy at 298.15 K (kcal/mol): -1895.914277006