Molecule SMILES: C1CC1OC(=O)CCO
Rotational constants A, B, C (GHz): 5.52411, 0.65101, 0.61486
Dipole moment mu (Debye): 0.4393
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1820.2324
Zero-point vibrational energy (Hartree): 0.156792
Internal energy at 0 K (Hartree): -460.173604
Internal energy at 298.15 K (Hartree): -460.163564
Enthalpy at 298.15 K (Hartree): -460.162619
Free energy at 298.15 K (Hartree): -460.210813
Heat capacity at 298.15 K (cal/mol K): 34.73
Atomization energy at 0 K (kcal/mol): -1817.5829560451
Atomization energy at 298.15 K (kcal/mol): -1828.1690328751
Atomization enthalpy at 298.15 K (kcal/mol): -1838.8373133841
Atomization free energy at 298.15 K (kcal/mol): -1691.164992905