Molecule SMILES: COC1C2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.70601, 1.63239, 1.24282
Dipole moment mu (Debye): 3.5281
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1033.1335
Zero-point vibrational energy (Hartree): 0.13552
Internal energy at 0 K (Hartree): -421.783054
Internal energy at 298.15 K (Hartree): -421.775316
Enthalpy at 298.15 K (Hartree): -421.774372
Free energy at 298.15 K (Hartree): -421.815739
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1709.5277887721
Atomization energy at 298.15 K (kcal/mol): -1719.7819133411
Atomization enthalpy at 298.15 K (kcal/mol): -1729.264829349
Atomization free energy at 298.15 K (kcal/mol): -1593.8979603601