Molecule SMILES: N=C1OC2C(C12)N1CC1
Rotational constants A, B, C (GHz): 5.06356, 0.95394, 0.87373
Dipole moment mu (Debye): 2.9667
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1320.6016
Zero-point vibrational energy (Hartree): 0.135872
Internal energy at 0 K (Hartree): -417.934254
Internal energy at 298.15 K (Hartree): -417.926569
Enthalpy at 298.15 K (Hartree): -417.925624
Free energy at 298.15 K (Hartree): -417.966928
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1643.5320397331
Atomization energy at 298.15 K (kcal/mol): -1653.81879477
Atomization enthalpy at 298.15 K (kcal/mol): -1663.301083269
Atomization free energy at 298.15 K (kcal/mol): -1527.535118556