Molecule SMILES: O1C2C1C1C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.64686, 1.97724, 1.87855
Dipole moment mu (Debye): 1.7779
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 797.9068
Zero-point vibrational energy (Hartree): 0.139162
Internal energy at 0 K (Hartree): -384.613985
Internal energy at 298.15 K (Hartree): -384.608501
Enthalpy at 298.15 K (Hartree): -384.607556
Free energy at 298.15 K (Hartree): -384.64344
Heat capacity at 298.15 K (cal/mol K): 24.55
Atomization energy at 0 K (kcal/mol): -1740.1113224141
Atomization energy at 298.15 K (kcal/mol): -1751.7804797781
Atomization enthalpy at 298.15 K (kcal/mol): -1761.262768277
Atomization free energy at 298.15 K (kcal/mol): -1622.710663604