Molecule SMILES: c1c2n(c(n1)O)CCC2
Rotational constants A, B, C (GHz): 3.18295, 1.61232, 1.09963
Dipole moment mu (Debye): 2.8359
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1063.0186
Zero-point vibrational energy (Hartree): 0.140089
Internal energy at 0 K (Hartree): -418.062389
Internal energy at 298.15 K (Hartree): -418.055172
Enthalpy at 298.15 K (Hartree): -418.054228
Free energy at 298.15 K (Hartree): -418.094007
Heat capacity at 298.15 K (cal/mol K): 28.119
Atomization energy at 0 K (kcal/mol): -1723.937905448
Atomization energy at 298.15 K (kcal/mol): -1734.5183346971
Atomization enthalpy at 298.15 K (kcal/mol): -1744.001250705
Atomization free energy at 298.15 K (kcal/mol): -1607.278334767