Molecule SMILES: OCC1OC(=N)C2CC12
Rotational constants A, B, C (GHz): 2.79038, 1.36599, 1.01582
Dipole moment mu (Debye): 2.3306
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1169.5696
Zero-point vibrational energy (Hartree): 0.149136
Internal energy at 0 K (Hartree): -439.089134
Internal energy at 298.15 K (Hartree): -439.081139
Enthalpy at 298.15 K (Hartree): -439.080195
Free energy at 298.15 K (Hartree): -439.121874
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1752.6489522341
Atomization energy at 298.15 K (kcal/mol): -1763.629732225
Atomization enthalpy at 298.15 K (kcal/mol): -1773.705644238
Atomization free energy at 298.15 K (kcal/mol): -1630.060049012