Molecule SMILES: C1CC(C1)OCCC=O
Rotational constants A, B, C (GHz): 6.35838, 0.5566, 0.53445
Dipole moment mu (Debye): 2.8474
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 2052.1955
Zero-point vibrational energy (Hartree): 0.180576
Internal energy at 0 K (Hartree): -424.216103
Internal energy at 298.15 K (Hartree): -424.206239
Enthalpy at 298.15 K (Hartree): -424.205295
Free energy at 298.15 K (Hartree): -424.25285
Heat capacity at 298.15 K (cal/mol K): 34.457
Atomization energy at 0 K (kcal/mol): -1980.584693885
Atomization energy at 298.15 K (kcal/mol): -1993.058945296
Atomization enthalpy at 298.15 K (kcal/mol): -2004.913845324
Atomization free energy at 298.15 K (kcal/mol): -1840.761883487