Molecule SMILES: COCC1C2CCCC12
Rotational constants A, B, C (GHz): 3.21877, 0.92097, 0.89564
Dipole moment mu (Debye): 1.0236
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1470.0367
Zero-point vibrational energy (Hartree): 0.207034
Internal energy at 0 K (Hartree): -388.277193
Internal energy at 298.15 K (Hartree): -388.267988
Enthalpy at 298.15 K (Hartree): -388.267044
Free energy at 298.15 K (Hartree): -388.313157
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -2155.2524515441
Atomization energy at 298.15 K (kcal/mol): -2169.917964383
Atomization enthalpy at 298.15 K (kcal/mol): -2182.958856421
Atomization free energy at 298.15 K (kcal/mol): -2001.823363499