Molecule SMILES: O=C1OC23CC4C2C1C34
Rotational constants A, B, C (GHz): 4.62338, 1.61185, 1.40607
Dipole moment mu (Debye): 4.2995
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 888.3407
Zero-point vibrational energy (Hartree): 0.114334
Internal energy at 0 K (Hartree): -420.559532
Internal energy at 298.15 K (Hartree): -420.553721
Enthalpy at 298.15 K (Hartree): -420.552777
Free energy at 298.15 K (Hartree): -420.589526
Heat capacity at 298.15 K (cal/mol K): 24.432
Atomization energy at 0 K (kcal/mol): -1569.608341988
Atomization energy at 298.15 K (kcal/mol): -1579.294570912
Atomization enthalpy at 298.15 K (kcal/mol): -1587.59149491
Atomization free energy at 298.15 K (kcal/mol): -1465.660848629