Molecule SMILES: OC1C2NC1C2N1CC1
Rotational constants A, B, C (GHz): 3.69438, 1.18343, 1.03541
Dipole moment mu (Debye): 2.6425
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1186.4208
Zero-point vibrational energy (Hartree): 0.160742
Internal energy at 0 K (Hartree): -419.089673
Internal energy at 298.15 K (Hartree): -419.082009
Enthalpy at 298.15 K (Hartree): -419.081065
Free energy at 298.15 K (Hartree): -419.122109
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1740.71624109
Atomization energy at 298.15 K (kcal/mol): -1752.7932793041
Atomization enthalpy at 298.15 K (kcal/mol): -1763.4621873221
Atomization free energy at 298.15 K (kcal/mol): -1611.1990109991