Molecule SMILES: O=C1OC23CC12CC=C3
Rotational constants A, B, C (GHz): 3.09916, 1.71695, 1.53554
Dipole moment mu (Debye): 4.4561
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 893.3678
Zero-point vibrational energy (Hartree): 0.113977
Internal energy at 0 K (Hartree): -420.615256
Internal energy at 298.15 K (Hartree): -420.608729
Enthalpy at 298.15 K (Hartree): -420.607785
Free energy at 298.15 K (Hartree): -420.646043
Heat capacity at 298.15 K (cal/mol K): 26.215
Atomization energy at 0 K (kcal/mol): -1604.575653504
Atomization energy at 298.15 K (kcal/mol): -1613.812585984
Atomization enthalpy at 298.15 K (kcal/mol): -1622.109509982
Atomization free energy at 298.15 K (kcal/mol): -1501.125774782