Molecule SMILES: OCCC1CC2NC12
Rotational constants A, B, C (GHz): 5.38845, 1.04524, 0.98631
Dipole moment mu (Debye): 2.3356
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1216.152
Zero-point vibrational energy (Hartree): 0.166024
Internal energy at 0 K (Hartree): -365.006302
Internal energy at 298.15 K (Hartree): -364.998174
Enthalpy at 298.15 K (Hartree): -364.99723
Free energy at 298.15 K (Hartree): -365.039266
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1740.8524105431
Atomization energy at 298.15 K (kcal/mol): -1752.6382845811
Atomization enthalpy at 298.15 K (kcal/mol): -1763.307820108
Atomization free energy at 298.15 K (kcal/mol): -1614.4162496421