Molecule SMILES: CC1OC(=N)C11CCO1
Rotational constants A, B, C (GHz): 2.19339, 1.72303, 1.17958
Dipole moment mu (Debye): 3.1213
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1095.1269
Zero-point vibrational energy (Hartree): 0.147159
Internal energy at 0 K (Hartree): -439.068342
Internal energy at 298.15 K (Hartree): -439.059854
Enthalpy at 298.15 K (Hartree): -439.058909
Free energy at 298.15 K (Hartree): -439.101827
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1739.601785106
Atomization energy at 298.15 K (kcal/mol): -1750.27320316
Atomization enthalpy at 298.15 K (kcal/mol): -1760.348487664
Atomization free energy at 298.15 K (kcal/mol): -1617.480376089