Molecule SMILES: OC12CC3C1C2OC3=O
Rotational constants A, B, C (GHz): 4.1469, 1.40514, 1.26354
Dipole moment mu (Debye): 3.4587
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 967.1005
Zero-point vibrational energy (Hartree): 0.113491
Internal energy at 0 K (Hartree): -457.763018
Internal energy at 298.15 K (Hartree): -457.756204
Enthalpy at 298.15 K (Hartree): -457.75526
Free energy at 298.15 K (Hartree): -457.794043
Heat capacity at 298.15 K (cal/mol K): 27.195
Atomization energy at 0 K (kcal/mol): -1560.6217855991
Atomization energy at 298.15 K (kcal/mol): -1569.6779954871
Atomization enthalpy at 298.15 K (kcal/mol): -1577.974919485
Atomization free energy at 298.15 K (kcal/mol): -1457.0652303471