Molecule SMILES: CC1CN2C1COC2=O
Rotational constants A, B, C (GHz): 2.58494, 1.65453, 1.36394
Dipole moment mu (Debye): 5.1545
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1008.3664
Zero-point vibrational energy (Hartree): 0.149794
Internal energy at 0 K (Hartree): -439.115489
Internal energy at 298.15 K (Hartree): -439.107811
Enthalpy at 298.15 K (Hartree): -439.106867
Free energy at 298.15 K (Hartree): -439.147986
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1769.1869519291
Atomization energy at 298.15 K (kcal/mol): -1780.3666522731
Atomization enthalpy at 298.15 K (kcal/mol): -1790.442564286
Atomization free energy at 298.15 K (kcal/mol): -1646.44556402