Molecule SMILES: c1[nH]c(c(n1)O)N2CC2
Rotational constants A, B, C (GHz): 3.15392, 1.35511, 1.02422
Dipole moment mu (Debye): 3.7947
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1137.8704
Zero-point vibrational energy (Hartree): 0.125577
Internal energy at 0 K (Hartree): -434.060365
Internal energy at 298.15 K (Hartree): -434.052442
Enthalpy at 298.15 K (Hartree): -434.051497
Free energy at 298.15 K (Hartree): -434.093441
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1574.063655888
Atomization energy at 298.15 K (kcal/mol): -1583.31188353
Atomization enthalpy at 298.15 K (kcal/mol): -1592.201176024
Atomization free energy at 298.15 K (kcal/mol): -1464.696367296