Molecule SMILES: N=C1OCC2N3CC12C3
Rotational constants A, B, C (GHz): 3.05177, 1.74591, 1.34942
Dipole moment mu (Debye): 1.5795
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 954.9348
Zero-point vibrational energy (Hartree): 0.139044
Internal energy at 0 K (Hartree): -417.905444
Internal energy at 298.15 K (Hartree): -417.898861
Enthalpy at 298.15 K (Hartree): -417.897917
Free energy at 298.15 K (Hartree): -417.936313
Heat capacity at 298.15 K (cal/mol K): 26.969
Atomization energy at 0 K (kcal/mol): -1625.453505443
Atomization energy at 298.15 K (kcal/mol): -1636.431775398
Atomization enthalpy at 298.15 K (kcal/mol): -1645.914691406
Atomization free energy at 298.15 K (kcal/mol): -1508.323930521