Molecule SMILES: C1CC2OC2C2NC12
Rotational constants A, B, C (GHz): 3.30185, 2.48999, 1.76651
Dipole moment mu (Debye): 3.0739
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 776.8453
Zero-point vibrational energy (Hartree): 0.145285
Internal energy at 0 K (Hartree): -363.826702
Internal energy at 298.15 K (Hartree): -363.820497
Enthalpy at 298.15 K (Hartree): -363.819553
Free energy at 298.15 K (Hartree): -363.856742
Heat capacity at 298.15 K (cal/mol K): 25.316
Atomization energy at 0 K (kcal/mol): -1628.4944140571
Atomization energy at 298.15 K (kcal/mol): -1639.709882414
Atomization enthalpy at 298.15 K (kcal/mol): -1649.193425931
Atomization free energy at 298.15 K (kcal/mol): -1513.594378612