Molecule SMILES: OC1(C=O)C2CC1C2=O
Rotational constants A, B, C (GHz): 2.90176, 1.52754, 1.14401
Dipole moment mu (Debye): 1.4687
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1026.5576
Zero-point vibrational energy (Hartree): 0.111162
Internal energy at 0 K (Hartree): -457.730299
Internal energy at 298.15 K (Hartree): -457.72267
Enthalpy at 298.15 K (Hartree): -457.721726
Free energy at 298.15 K (Hartree): -457.762453
Heat capacity at 298.15 K (cal/mol K): 29.248
Atomization energy at 0 K (kcal/mol): -1540.0903186281
Atomization energy at 298.15 K (kcal/mol): -1548.635108681
Atomization enthalpy at 298.15 K (kcal/mol): -1556.932032679
Atomization free energy at 298.15 K (kcal/mol): -1437.242221037