Molecule SMILES: O=C1COC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.07309, 1.70879, 1.35285
Dipole moment mu (Debye): 1.9106
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 956.774
Zero-point vibrational energy (Hartree): 0.136978
Internal energy at 0 K (Hartree): -421.764375
Internal energy at 298.15 K (Hartree): -421.757645
Enthalpy at 298.15 K (Hartree): -421.756701
Free energy at 298.15 K (Hartree): -421.79543
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1697.806548161
Atomization energy at 298.15 K (kcal/mol): -1708.693201802
Atomization enthalpy at 298.15 K (kcal/mol): -1718.17611781
Atomization free energy at 298.15 K (kcal/mol): -1581.153880079