Molecule SMILES: CC1OC(=N)C11COC1
Rotational constants A, B, C (GHz): 2.21612, 1.64438, 1.14712
Dipole moment mu (Debye): 2.8122
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1106.4883
Zero-point vibrational energy (Hartree): 0.147376
Internal energy at 0 K (Hartree): -439.063413
Internal energy at 298.15 K (Hartree): -439.054979
Enthalpy at 298.15 K (Hartree): -439.054035
Free energy at 298.15 K (Hartree): -439.096846
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1736.5087932451
Atomization energy at 298.15 K (kcal/mol): -1747.214096785
Atomization enthalpy at 298.15 K (kcal/mol): -1757.290008798
Atomization free energy at 298.15 K (kcal/mol): -1614.3547537601