Molecule SMILES: C1C2NC2C11COCO1
Rotational constants A, B, C (GHz): 3.91295, 1.3027, 1.21193
Dipole moment mu (Debye): 2.1257
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1061.8376
Zero-point vibrational energy (Hartree): 0.149165
Internal energy at 0 K (Hartree): -439.030617
Internal energy at 298.15 K (Hartree): -439.023215
Enthalpy at 298.15 K (Hartree): -439.022271
Free energy at 298.15 K (Hartree): -439.063128
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1715.9290080811
Atomization energy at 298.15 K (kcal/mol): -1727.281900909
Atomization enthalpy at 298.15 K (kcal/mol): -1737.357812922
Atomization free energy at 298.15 K (kcal/mol): -1593.196405298