Molecule SMILES: CCC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.24865, 1.43126, 1.35435
Dipole moment mu (Debye): 4.1541
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 968.8253
Zero-point vibrational energy (Hartree): 0.130091
Internal energy at 0 K (Hartree): -383.740316
Internal energy at 298.15 K (Hartree): -383.732898
Enthalpy at 298.15 K (Hartree): -383.731954
Free energy at 298.15 K (Hartree): -383.772473
Heat capacity at 298.15 K (cal/mol K): 27.36
Atomization energy at 0 K (kcal/mol): -1586.5573600781
Atomization energy at 298.15 K (kcal/mol): -1596.123107274
Atomization enthalpy at 298.15 K (kcal/mol): -1605.013654786
Atomization free energy at 298.15 K (kcal/mol): -1479.723325319