Molecule SMILES: c1c(nn[nH]1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.7613, 1.26792, 1.03231
Dipole moment mu (Debye): 3.511
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1124.7969
Zero-point vibrational energy (Hartree): 0.125399
Internal energy at 0 K (Hartree): -434.047802
Internal energy at 298.15 K (Hartree): -434.040088
Enthalpy at 298.15 K (Hartree): -434.039144
Free energy at 298.15 K (Hartree): -434.080341
Heat capacity at 298.15 K (cal/mol K): 29.498
Atomization energy at 0 K (kcal/mol): -1566.1802603211
Atomization energy at 298.15 K (kcal/mol): -1575.5596373441
Atomization enthalpy at 298.15 K (kcal/mol): -1584.449557347
Atomization free energy at 298.15 K (kcal/mol): -1456.4759993961