Molecule SMILES: OCC1(CC2OC12)C=O
Rotational constants A, B, C (GHz): 2.83584, 1.35894, 1.14244
Dipole moment mu (Debye): 3.1133
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1089.1747
Zero-point vibrational energy (Hartree): 0.134448
Internal energy at 0 K (Hartree): -458.920434
Internal energy at 298.15 K (Hartree): -458.912127
Enthalpy at 298.15 K (Hartree): -458.911183
Free energy at 298.15 K (Hartree): -458.953448
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1659.0591224291
Atomization energy at 298.15 K (kcal/mol): -1668.9555668681
Atomization enthalpy at 298.15 K (kcal/mol): -1678.438482876
Atomization free energy at 298.15 K (kcal/mol): -1543.3797208061