Molecule SMILES: c1c[nH]nc1CCO
Rotational constants A, B, C (GHz): 6.6749, 1.04397, 0.9694
Dipole moment mu (Debye): 2.8859
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1175.6868
Zero-point vibrational energy (Hartree): 0.132255
Internal energy at 0 K (Hartree): -379.937794
Internal energy at 298.15 K (Hartree): -379.929953
Enthalpy at 298.15 K (Hartree): -379.929008
Free energy at 298.15 K (Hartree): -379.971475
Heat capacity at 298.15 K (cal/mol K): 27.839
Atomization energy at 0 K (kcal/mol): -1549.601472541
Atomization energy at 298.15 K (kcal/mol): -1558.9011559211
Atomization enthalpy at 298.15 K (kcal/mol): -1567.791075924
Atomization free energy at 298.15 K (kcal/mol): -1443.363571332