Molecule SMILES: OCC12CC1OC(=N)C2
Rotational constants A, B, C (GHz): 3.43951, 1.16367, 0.98138
Dipole moment mu (Debye): 3.169
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1209.6922
Zero-point vibrational energy (Hartree): 0.148195
Internal energy at 0 K (Hartree): -439.083786
Internal energy at 298.15 K (Hartree): -439.07556
Enthalpy at 298.15 K (Hartree): -439.074616
Free energy at 298.15 K (Hartree): -439.116878
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1749.293034102
Atomization energy at 298.15 K (kcal/mol): -1760.128859514
Atomization enthalpy at 298.15 K (kcal/mol): -1770.204771527
Atomization free energy at 298.15 K (kcal/mol): -1626.925014048