Molecule SMILES: COC12C3C4C(C13)C24C
Rotational constants A, B, C (GHz): 2.94193, 1.58104, 1.22839
Dipole moment mu (Debye): 0.7709
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1077.1367
Zero-point vibrational energy (Hartree): 0.157142
Internal energy at 0 K (Hartree): -385.766053
Internal energy at 298.15 K (Hartree): -385.757652
Enthalpy at 298.15 K (Hartree): -385.756708
Free energy at 298.15 K (Hartree): -385.798981
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1835.192741112
Atomization energy at 298.15 K (kcal/mol): -1846.8085602111
Atomization enthalpy at 298.15 K (kcal/mol): -1857.477468229
Atomization free energy at 298.15 K (kcal/mol): -1706.6004592871