Molecule SMILES: c1c(nn(n1)C2CC2)O
Rotational constants A, B, C (GHz): 5.54119, 1.00853, 0.91551
Dipole moment mu (Debye): 1.5431
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1254.4436
Zero-point vibrational energy (Hartree): 0.126043
Internal energy at 0 K (Hartree): -434.053811
Internal energy at 298.15 K (Hartree): -434.046157
Enthalpy at 298.15 K (Hartree): -434.045212
Free energy at 298.15 K (Hartree): -434.087198
Heat capacity at 298.15 K (cal/mol K): 28.708
Atomization energy at 0 K (kcal/mol): -1569.950961902
Atomization energy at 298.15 K (kcal/mol): -1579.367989465
Atomization enthalpy at 298.15 K (kcal/mol): -1588.257281959
Atomization free energy at 298.15 K (kcal/mol): -1460.778828609