Molecule SMILES: OC12C3C1N1C4C1C2C34
Rotational constants A, B, C (GHz): 3.71442, 1.82507, 1.81393
Dipole moment mu (Debye): 0.8239
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 811.5852
Zero-point vibrational energy (Hartree): 0.126355
Internal energy at 0 K (Hartree): -400.664924
Internal energy at 298.15 K (Hartree): -400.659065
Enthalpy at 298.15 K (Hartree): -400.658121
Free energy at 298.15 K (Hartree): -400.694726
Heat capacity at 298.15 K (cal/mol K): 25.465
Atomization energy at 0 K (kcal/mol): -1623.471832021
Atomization energy at 298.15 K (kcal/mol): -1634.0164932571
Atomization enthalpy at 298.15 K (kcal/mol): -1642.90641326
Atomization free energy at 298.15 K (kcal/mol): -1512.666292801