Molecule SMILES: c1cc(n2c1CCC2)O
Rotational constants A, B, C (GHz): 3.01039, 1.63279, 1.08681
Dipole moment mu (Debye): 1.006
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1088.5963
Zero-point vibrational energy (Hartree): 0.150623
Internal energy at 0 K (Hartree): -401.994758
Internal energy at 298.15 K (Hartree): -401.987073
Enthalpy at 298.15 K (Hartree): -401.986129
Free energy at 298.15 K (Hartree): -402.026755
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1830.1030156131
Atomization energy at 298.15 K (kcal/mol): -1841.278950903
Atomization enthalpy at 298.15 K (kcal/mol): -1851.354862916
Atomization free energy at 298.15 K (kcal/mol): -1707.3038968761