Molecule SMILES: C1C(CO1)C(=O)CCO
Rotational constants A, B, C (GHz): 4.52842, 0.72837, 0.67714
Dipole moment mu (Debye): 2.3141
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1654.7953
Zero-point vibrational energy (Hartree): 0.157422
Internal energy at 0 K (Hartree): -460.146083
Internal energy at 298.15 K (Hartree): -460.136259
Enthalpy at 298.15 K (Hartree): -460.135315
Free energy at 298.15 K (Hartree): -460.182739
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -1800.3132808561
Atomization energy at 298.15 K (kcal/mol): -1811.03489963
Atomization enthalpy at 298.15 K (kcal/mol): -1821.703807648
Atomization free energy at 298.15 K (kcal/mol): -1673.548305239