Molecule SMILES: CC1C2OC1C(=O)C2=O
Rotational constants A, B, C (GHz): 2.89887, 1.50067, 1.22229
Dipole moment mu (Debye): 4.5024
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.142
Electronic spatial extent r2 (Bohr^2): 1026.9782
Zero-point vibrational energy (Hartree): 0.111951
Internal energy at 0 K (Hartree): -457.751793
Internal energy at 298.15 K (Hartree): -457.744258
Enthalpy at 298.15 K (Hartree): -457.743313
Free energy at 298.15 K (Hartree): -457.783827
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1553.5779970741
Atomization energy at 298.15 K (kcal/mol): -1562.181772973
Atomization enthalpy at 298.15 K (kcal/mol): -1570.478069462
Atomization free energy at 298.15 K (kcal/mol): -1450.6545984031