Molecule SMILES: CCC1OC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.78884, 1.34343, 1.00857
Dipole moment mu (Debye): 4.472
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1212.8215
Zero-point vibrational energy (Hartree): 0.160047
Internal energy at 0 K (Hartree): -423.069819
Internal energy at 298.15 K (Hartree): -423.061558
Enthalpy at 298.15 K (Hartree): -423.060613
Free energy at 298.15 K (Hartree): -423.102898
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1889.1327872431
Atomization energy at 298.15 K (kcal/mol): -1900.835830093
Atomization enthalpy at 298.15 K (kcal/mol): -1911.504110602
Atomization free energy at 298.15 K (kcal/mol): -1760.379235605