Molecule SMILES: N=C1OCCC11CN1
Rotational constants A, B, C (GHz): 3.16139, 2.31311, 1.52755
Dipole moment mu (Debye): 2.5689
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 831.8892
Zero-point vibrational energy (Hartree): 0.133262
Internal energy at 0 K (Hartree): -379.918918
Internal energy at 298.15 K (Hartree): -379.912103
Enthalpy at 298.15 K (Hartree): -379.911159
Free energy at 298.15 K (Hartree): -379.949956
Heat capacity at 298.15 K (cal/mol K): 26.039
Atomization energy at 0 K (kcal/mol): -1537.756612657
Atomization energy at 298.15 K (kcal/mol): -1547.700120271
Atomization enthalpy at 298.15 K (kcal/mol): -1556.590667783
Atomization free energy at 298.15 K (kcal/mol): -1429.860205161