Molecule SMILES: O=C1C=CCC2NC12
Rotational constants A, B, C (GHz): 3.3611, 2.29136, 1.54042
Dipole moment mu (Debye): 3.9341
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 810.3607
Zero-point vibrational energy (Hartree): 0.121276
Internal energy at 0 K (Hartree): -362.670734
Internal energy at 298.15 K (Hartree): -362.664375
Enthalpy at 298.15 K (Hartree): -362.663431
Free energy at 298.15 K (Hartree): -362.701197
Heat capacity at 298.15 K (cal/mol K): 24.806
Atomization energy at 0 K (kcal/mol): -1530.965710259
Atomization energy at 298.15 K (kcal/mol): -1540.3074367421
Atomization enthalpy at 298.15 K (kcal/mol): -1548.604988249
Atomization free energy at 298.15 K (kcal/mol): -1429.7020728931