Molecule SMILES: O=CC1OC2CN3C2C13
Rotational constants A, B, C (GHz): 3.20705, 1.58707, 1.57141
Dipole moment mu (Debye): 2.7661
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 905.9288
Zero-point vibrational energy (Hartree): 0.125142
Internal energy at 0 K (Hartree): -437.832309
Internal energy at 298.15 K (Hartree): -437.82549
Enthalpy at 298.15 K (Hartree): -437.824546
Free energy at 298.15 K (Hartree): -437.86373
Heat capacity at 298.15 K (cal/mol K): 26.498
Atomization energy at 0 K (kcal/mol): -1591.8315732231
Atomization energy at 298.15 K (kcal/mol): -1601.77319831
Atomization enthalpy at 298.15 K (kcal/mol): -1610.663118313
Atomization free energy at 298.15 K (kcal/mol): -1481.785947402