Molecule SMILES: O=C1OC2C1CCC2=O
Rotational constants A, B, C (GHz): 3.26253, 1.45603, 1.19467
Dipole moment mu (Debye): 3.3877
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1007.4457
Zero-point vibrational energy (Hartree): 0.113706
Internal energy at 0 K (Hartree): -457.81522
Internal energy at 298.15 K (Hartree): -457.808105
Enthalpy at 298.15 K (Hartree): -457.807161
Free energy at 298.15 K (Hartree): -457.847222
Heat capacity at 298.15 K (cal/mol K): 26.772
Atomization energy at 0 K (kcal/mol): -1593.3790104171
Atomization energy at 298.15 K (kcal/mol): -1602.2463400961
Atomization enthalpy at 298.15 K (kcal/mol): -1610.543264094
Atomization free energy at 298.15 K (kcal/mol): -1490.4355314581