Molecule SMILES: OC1COC(=N)C11CC1
Rotational constants A, B, C (GHz): 2.10116, 1.91694, 1.26287
Dipole moment mu (Debye): 3.8945
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1038.4518
Zero-point vibrational energy (Hartree): 0.148471
Internal energy at 0 K (Hartree): -439.089409
Internal energy at 298.15 K (Hartree): -439.081231
Enthalpy at 298.15 K (Hartree): -439.080287
Free energy at 298.15 K (Hartree): -439.122209
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1752.821517209
Atomization energy at 298.15 K (kcal/mol): -1763.687463053
Atomization enthalpy at 298.15 K (kcal/mol): -1773.763375066
Atomization free energy at 298.15 K (kcal/mol): -1630.270264527