Molecule SMILES: OC1CC(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.53092, 1.52877, 1.1502
Dipole moment mu (Debye): 3.3554
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1068.9269
Zero-point vibrational energy (Hartree): 0.135132
Internal energy at 0 K (Hartree): -458.973739
Internal energy at 298.15 K (Hartree): -458.965455
Enthalpy at 298.15 K (Hartree): -458.964511
Free energy at 298.15 K (Hartree): -459.006327
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1692.5084896741
Atomization energy at 298.15 K (kcal/mol): -1702.41936682
Atomization enthalpy at 298.15 K (kcal/mol): -1711.902282828
Atomization free energy at 298.15 K (kcal/mol): -1576.561769217