Molecule SMILES: OC1CCC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.22192, 1.93924, 1.23612
Dipole moment mu (Debye): 3.9317
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1026.3978
Zero-point vibrational energy (Hartree): 0.149223
Internal energy at 0 K (Hartree): -439.095166
Internal energy at 298.15 K (Hartree): -439.087397
Enthalpy at 298.15 K (Hartree): -439.086453
Free energy at 298.15 K (Hartree): -439.127458
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1756.4340865221
Atomization energy at 298.15 K (kcal/mol): -1767.556683547
Atomization enthalpy at 298.15 K (kcal/mol): -1777.63259556
Atomization free energy at 298.15 K (kcal/mol): -1633.564059268