Molecule SMILES: OC1CC23OC12CC=C3
Rotational constants A, B, C (GHz): 3.59355, 1.50854, 1.31574
Dipole moment mu (Debye): 2.1294
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 986.4478
Zero-point vibrational energy (Hartree): 0.136572
Internal energy at 0 K (Hartree): -421.778583
Internal energy at 298.15 K (Hartree): -421.771448
Enthalpy at 298.15 K (Hartree): -421.770504
Free energy at 298.15 K (Hartree): -421.809835
Heat capacity at 298.15 K (cal/mol K): 29.044
Atomization energy at 0 K (kcal/mol): -1706.7221960331
Atomization energy at 298.15 K (kcal/mol): -1717.3547085291
Atomization enthalpy at 298.15 K (kcal/mol): -1726.837624537
Atomization free energy at 298.15 K (kcal/mol): -1590.1931472241