Molecule SMILES: C(c1nnon1)O
Rotational constants A, B, C (GHz): 7.66212, 2.0159, 1.69422
Dipole moment mu (Debye): 1.922
Isotropic polarizability alpha (Bohr^3): 44.22
HOMO energy (Hartree): -0.3046
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 670.7022
Zero-point vibrational energy (Hartree): 0.066444
Internal energy at 0 K (Hartree): -392.565188
Internal energy at 298.15 K (Hartree): -392.559225
Enthalpy at 298.15 K (Hartree): -392.55828
Free energy at 298.15 K (Hartree): -392.595658
Heat capacity at 298.15 K (cal/mol K): 20.149
Atomization energy at 0 K (kcal/mol): -935.041120756
Atomization energy at 298.15 K (kcal/mol): -940.186067047
Atomization enthalpy at 298.15 K (kcal/mol): -945.518638529
Atomization free energy at 298.15 K (kcal/mol): -868.778680392