Molecule SMILES: CC(O)C1(C)CCCO1
Rotational constants A, B, C (GHz): 2.50534, 1.35266, 1.19018
Dipole moment mu (Debye): 1.6256
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1199.7224
Zero-point vibrational energy (Hartree): 0.205378
Internal energy at 0 K (Hartree): -425.4456
Internal energy at 298.15 K (Hartree): -425.43593
Enthalpy at 298.15 K (Hartree): -425.434986
Free energy at 298.15 K (Hartree): -425.479713
Heat capacity at 298.15 K (cal/mol K): 37.447
Atomization energy at 0 K (kcal/mol): -2124.2535069441
Atomization energy at 298.15 K (kcal/mol): -2138.626600589
Atomization enthalpy at 298.15 K (kcal/mol): -2151.667492627
Atomization free energy at 298.15 K (kcal/mol): -1969.406876068