Molecule SMILES: OC1C2(O)C3CC2C13O
Rotational constants A, B, C (GHz): 2.19675, 2.02705, 1.2715
Dipole moment mu (Debye): 2.0499
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 989.1485
Zero-point vibrational energy (Hartree): 0.134128
Internal energy at 0 K (Hartree): -458.876092
Internal energy at 298.15 K (Hartree): -458.867753
Enthalpy at 298.15 K (Hartree): -458.866809
Free energy at 298.15 K (Hartree): -458.908316
Heat capacity at 298.15 K (cal/mol K): 32.587
Atomization energy at 0 K (kcal/mol): -1631.2341183511
Atomization energy at 298.15 K (kcal/mol): -1641.110482502
Atomization enthalpy at 298.15 K (kcal/mol): -1650.59339851
Atomization free energy at 298.15 K (kcal/mol): -1515.0589846181