Molecule SMILES: O=CC1CN2CC2CO1
Rotational constants A, B, C (GHz): 3.55091, 1.22187, 1.01022
Dipole moment mu (Debye): 2.7657
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1169.0625
Zero-point vibrational energy (Hartree): 0.147906
Internal energy at 0 K (Hartree): -439.056447
Internal energy at 298.15 K (Hartree): -439.048403
Enthalpy at 298.15 K (Hartree): -439.047458
Free energy at 298.15 K (Hartree): -439.090211
Heat capacity at 298.15 K (cal/mol K): 29.82
Atomization energy at 0 K (kcal/mol): -1732.137565551
Atomization energy at 298.15 K (kcal/mol): -1743.087597601
Atomization enthalpy at 298.15 K (kcal/mol): -1753.162882105
Atomization free energy at 298.15 K (kcal/mol): -1610.191231545