Molecule SMILES: CC1C2OCC1C(=O)O2
Rotational constants A, B, C (GHz): 3.00577, 1.53122, 1.46133
Dipole moment mu (Debye): 4.1079
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 968.2835
Zero-point vibrational energy (Hartree): 0.138059
Internal energy at 0 K (Hartree): -459.011284
Internal energy at 298.15 K (Hartree): -459.004142
Enthalpy at 298.15 K (Hartree): -459.003198
Free energy at 298.15 K (Hartree): -459.042724
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1716.0683150791
Atomization energy at 298.15 K (kcal/mol): -1726.6958075031
Atomization enthalpy at 298.15 K (kcal/mol): -1736.178723511
Atomization free energy at 298.15 K (kcal/mol): -1599.4012142901