Molecule SMILES: C1C(CO1)CCC=O
Rotational constants A, B, C (GHz): 7.36828, 0.7871, 0.75549
Dipole moment mu (Debye): 1.0309
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1454.1293
Zero-point vibrational energy (Hartree): 0.152481
Internal energy at 0 K (Hartree): -384.924761
Internal energy at 298.15 K (Hartree): -384.916105
Enthalpy at 298.15 K (Hartree): -384.91516
Free energy at 298.15 K (Hartree): -384.95998
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1701.955637669
Atomization energy at 298.15 K (kcal/mol): -1712.521634211
Atomization enthalpy at 298.15 K (kcal/mol): -1722.597546224
Atomization free energy at 298.15 K (kcal/mol): -1583.672073696