Molecule SMILES: OC1C2C3OC3C12C=O
Rotational constants A, B, C (GHz): 2.7591, 1.52971, 1.23318
Dipole moment mu (Debye): 2.807
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1005.5807
Zero-point vibrational energy (Hartree): 0.111089
Internal energy at 0 K (Hartree): -457.684991
Internal energy at 298.15 K (Hartree): -457.677593
Enthalpy at 298.15 K (Hartree): -457.676649
Free energy at 298.15 K (Hartree): -457.716888
Heat capacity at 298.15 K (cal/mol K): 28.615
Atomization energy at 0 K (kcal/mol): -1511.6591408561
Atomization energy at 298.15 K (kcal/mol): -1520.348885488
Atomization enthalpy at 298.15 K (kcal/mol): -1528.645809486
Atomization free energy at 298.15 K (kcal/mol): -1408.649773452