Molecule SMILES: CC1(OCCCO1)C=O
Rotational constants A, B, C (GHz): 2.25998, 1.57756, 1.39477
Dipole moment mu (Debye): 1.9325
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1055.2287
Zero-point vibrational energy (Hartree): 0.158077
Internal energy at 0 K (Hartree): -460.176296
Internal energy at 298.15 K (Hartree): -460.167571
Enthalpy at 298.15 K (Hartree): -460.166627
Free energy at 298.15 K (Hartree): -460.209546
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1819.2722102731
Atomization energy at 298.15 K (kcal/mol): -1830.6834614381
Atomization enthalpy at 298.15 K (kcal/mol): -1841.3523694561
Atomization free energy at 298.15 K (kcal/mol): -1690.369939002