Molecule SMILES: CC1(CO)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.6344, 1.50686, 1.24452
Dipole moment mu (Debye): 2.6159
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1042.6238
Zero-point vibrational energy (Hartree): 0.133873
Internal energy at 0 K (Hartree): -458.929411
Internal energy at 298.15 K (Hartree): -458.92082
Enthalpy at 298.15 K (Hartree): -458.919876
Free energy at 298.15 K (Hartree): -458.962389
Heat capacity at 298.15 K (cal/mol K): 32.119
Atomization energy at 0 K (kcal/mol): -1664.6922707221
Atomization energy at 298.15 K (kcal/mol): -1674.410502605
Atomization enthalpy at 298.15 K (kcal/mol): -1683.893418613
Atomization free energy at 298.15 K (kcal/mol): -1548.990278775