Molecule SMILES: OCC1OC(=N)C11CO1
Rotational constants A, B, C (GHz): 2.55496, 1.33572, 0.97573
Dipole moment mu (Debye): 1.79
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1184.7344
Zero-point vibrational energy (Hartree): 0.123213
Internal energy at 0 K (Hartree): -474.982537
Internal energy at 298.15 K (Hartree): -474.974155
Enthalpy at 298.15 K (Hartree): -474.973211
Free energy at 298.15 K (Hartree): -475.015986
Heat capacity at 298.15 K (cal/mol K): 30.656
Atomization energy at 0 K (kcal/mol): -1549.425142512
Atomization energy at 298.15 K (kcal/mol): -1558.385343523
Atomization enthalpy at 298.15 K (kcal/mol): -1567.275263526
Atomization free energy at 298.15 K (kcal/mol): -1440.396081271