Molecule SMILES: O=C1CC2CCC3C2C13
Rotational constants A, B, C (GHz): 2.84025, 1.67546, 1.48395
Dipole moment mu (Debye): 3.3253
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 967.7668
Zero-point vibrational energy (Hartree): 0.162693
Internal energy at 0 K (Hartree): -385.926138
Internal energy at 298.15 K (Hartree): -385.91932
Enthalpy at 298.15 K (Hartree): -385.918376
Free energy at 298.15 K (Hartree): -385.957369
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1935.647519377
Atomization energy at 298.15 K (kcal/mol): -1948.2566852231
Atomization enthalpy at 298.15 K (kcal/mol): -1958.925593241
Atomization free energy at 298.15 K (kcal/mol): -1805.990354779