Molecule SMILES: OC1CC2(OC12)C=O
Rotational constants A, B, C (GHz): 5.43912, 1.40929, 1.25022
Dipole moment mu (Debye): 1.4539
Isotropic polarizability alpha (Bohr^3): 59.43
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 929.5096
Zero-point vibrational energy (Hartree): 0.105553
Internal energy at 0 K (Hartree): -419.640695
Internal energy at 298.15 K (Hartree): -419.633488
Enthalpy at 298.15 K (Hartree): -419.632544
Free energy at 298.15 K (Hartree): -419.672324
Heat capacity at 298.15 K (cal/mol K): 26.501
Atomization energy at 0 K (kcal/mol): -1387.7110531401
Atomization energy at 298.15 K (kcal/mol): -1395.6314717381
Atomization enthalpy at 298.15 K (kcal/mol): -1403.33602724
Atomization free energy at 298.15 K (kcal/mol): -1293.6606317291