Molecule SMILES: Cn1c(ncn1)CCO
Rotational constants A, B, C (GHz): 3.23055, 1.02815, 0.83412
Dipole moment mu (Debye): 2.0723
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1365.5835
Zero-point vibrational energy (Hartree): 0.148804
Internal energy at 0 K (Hartree): -435.290237
Internal energy at 298.15 K (Hartree): -435.280949
Enthalpy at 298.15 K (Hartree): -435.280005
Free energy at 298.15 K (Hartree): -435.326521
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1717.967784822
Atomization energy at 298.15 K (kcal/mol): -1728.136568167
Atomization enthalpy at 298.15 K (kcal/mol): -1738.21248018
Atomization free energy at 298.15 K (kcal/mol): -1597.24258333