Molecule SMILES: CCc1nnon1
Rotational constants A, B, C (GHz): 7.25191, 1.97193, 1.70332
Dipole moment mu (Debye): 2.8572
Isotropic polarizability alpha (Bohr^3): 51.43
HOMO energy (Hartree): -0.3167
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 717.4002
Zero-point vibrational energy (Hartree): 0.089852
Internal energy at 0 K (Hartree): -356.649302
Internal energy at 298.15 K (Hartree): -356.643036
Enthalpy at 298.15 K (Hartree): -356.642092
Free energy at 298.15 K (Hartree): -356.680079
Heat capacity at 298.15 K (cal/mol K): 21.552
Atomization energy at 0 K (kcal/mol): -1124.156645631
Atomization energy at 298.15 K (kcal/mol): -1130.889189692
Atomization enthalpy at 298.15 K (kcal/mol): -1137.408380693
Atomization free energy at 298.15 K (kcal/mol): -1044.97191243