Molecule SMILES: CCCC1OCC(=O)O1
Rotational constants A, B, C (GHz): 3.87044, 0.85223, 0.7334
Dipole moment mu (Debye): 2.9149
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1562.9407
Zero-point vibrational energy (Hartree): 0.158618
Internal energy at 0 K (Hartree): -460.213027
Internal energy at 298.15 K (Hartree): -460.203958
Enthalpy at 298.15 K (Hartree): -460.203013
Free energy at 298.15 K (Hartree): -460.247833
Heat capacity at 298.15 K (cal/mol K): 32.414
Atomization energy at 0 K (kcal/mol): -1842.3212433521
Atomization energy at 298.15 K (kcal/mol): -1853.516631421
Atomization enthalpy at 298.15 K (kcal/mol): -1864.18491193
Atomization free energy at 298.15 K (kcal/mol): -1714.3953760851