Molecule SMILES: OC1C2C3CC(=O)C1C23
Rotational constants A, B, C (GHz): 2.48711, 1.92948, 1.51966
Dipole moment mu (Debye): 2.8029
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 917.8048
Zero-point vibrational energy (Hartree): 0.137308
Internal energy at 0 K (Hartree): -421.823465
Internal energy at 298.15 K (Hartree): -421.816358
Enthalpy at 298.15 K (Hartree): -421.815414
Free energy at 298.15 K (Hartree): -421.854855
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1734.8860549711
Atomization energy at 298.15 K (kcal/mol): -1745.5361377191
Atomization enthalpy at 298.15 K (kcal/mol): -1755.019053727
Atomization free energy at 298.15 K (kcal/mol): -1618.443602404