Molecule SMILES: CC12OC(=N)C1CC2O
Rotational constants A, B, C (GHz): 2.40484, 1.55023, 1.31668
Dipole moment mu (Debye): 3.6687
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1057.9189
Zero-point vibrational energy (Hartree): 0.146748
Internal energy at 0 K (Hartree): -439.070355
Internal energy at 298.15 K (Hartree): -439.061811
Enthalpy at 298.15 K (Hartree): -439.060867
Free energy at 298.15 K (Hartree): -439.103451
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1740.8649607231
Atomization energy at 298.15 K (kcal/mol): -1751.501238273
Atomization enthalpy at 298.15 K (kcal/mol): -1761.577150286
Atomization free energy at 298.15 K (kcal/mol): -1618.499450705