Molecule SMILES: N=C1OCC2CC3C1N23
Rotational constants A, B, C (GHz): 2.94353, 1.8627, 1.43241
Dipole moment mu (Debye): 3.1073
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 925.5029
Zero-point vibrational energy (Hartree): 0.139337
Internal energy at 0 K (Hartree): -417.977998
Internal energy at 298.15 K (Hartree): -417.971314
Enthalpy at 298.15 K (Hartree): -417.97037
Free energy at 298.15 K (Hartree): -418.00904
Heat capacity at 298.15 K (cal/mol K): 26.935
Atomization energy at 0 K (kcal/mol): -1670.9817934291
Atomization energy at 298.15 K (kcal/mol): -1681.896684975
Atomization enthalpy at 298.15 K (kcal/mol): -1691.379600983
Atomization free energy at 298.15 K (kcal/mol): -1553.960777564