Molecule SMILES: OC1C2C3C4C3C1CC24
Rotational constants A, B, C (GHz): 2.98228, 1.9835, 1.72791
Dipole moment mu (Debye): 1.7379
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 867.3273
Zero-point vibrational energy (Hartree): 0.16325
Internal energy at 0 K (Hartree): -385.868962
Internal energy at 298.15 K (Hartree): -385.8628
Enthalpy at 298.15 K (Hartree): -385.861856
Free energy at 298.15 K (Hartree): -385.898995
Heat capacity at 298.15 K (cal/mol K): 27.433
Atomization energy at 0 K (kcal/mol): -1899.7690647931
Atomization energy at 298.15 K (kcal/mol): -1912.789876543
Atomization enthalpy at 298.15 K (kcal/mol): -1923.458784561
Atomization free energy at 298.15 K (kcal/mol): -1769.3601444131