Molecule SMILES: CC1C=C2COC2C1=O
Rotational constants A, B, C (GHz): 3.12313, 1.46765, 1.09866
Dipole moment mu (Debye): 3.4565
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1099.0404
Zero-point vibrational energy (Hartree): 0.135383
Internal energy at 0 K (Hartree): -421.802434
Internal energy at 298.15 K (Hartree): -421.794467
Enthalpy at 298.15 K (Hartree): -421.793522
Free energy at 298.15 K (Hartree): -421.835111
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1721.6889131921
Atomization energy at 298.15 K (kcal/mol): -1731.7993382001
Atomization enthalpy at 298.15 K (kcal/mol): -1741.281626699
Atomization free energy at 298.15 K (kcal/mol): -1606.054064708