Molecule SMILES: CC1OCCC1C(C)=O
Rotational constants A, B, C (GHz): 2.71958, 1.22178, 1.09348
Dipole moment mu (Debye): 1.7527
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1227.0286
Zero-point vibrational energy (Hartree): 0.181549
Internal energy at 0 K (Hartree): -424.258115
Internal energy at 298.15 K (Hartree): -424.248391
Enthalpy at 298.15 K (Hartree): -424.247447
Free energy at 298.15 K (Hartree): -424.293471
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -2006.947601993
Atomization energy at 298.15 K (kcal/mol): -2019.5097046641
Atomization enthalpy at 298.15 K (kcal/mol): -2031.364604692
Atomization free energy at 298.15 K (kcal/mol): -1866.251926576