Molecule SMILES: O=CCC1C2CCCC12
Rotational constants A, B, C (GHz): 2.82899, 1.16353, 1.05611
Dipole moment mu (Debye): 2.6489
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1242.9784
Zero-point vibrational energy (Hartree): 0.183514
Internal energy at 0 K (Hartree): -387.100214
Internal energy at 298.15 K (Hartree): -387.091446
Enthalpy at 298.15 K (Hartree): -387.090502
Free energy at 298.15 K (Hartree): -387.135426
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -2044.539156147
Atomization energy at 298.15 K (kcal/mol): -2057.701784931
Atomization enthalpy at 298.15 K (kcal/mol): -2069.556684959
Atomization free energy at 298.15 K (kcal/mol): -1904.009143106