Molecule SMILES: c1nnn(n1)CCO
Rotational constants A, B, C (GHz): 7.189, 1.12997, 1.0472
Dipole moment mu (Debye): 3.1025
Isotropic polarizability alpha (Bohr^3): 59.05
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1073.6832
Zero-point vibrational energy (Hartree): 0.108617
Internal energy at 0 K (Hartree): -412.015332
Internal energy at 298.15 K (Hartree): -412.00789
Enthalpy at 298.15 K (Hartree): -412.006946
Free energy at 298.15 K (Hartree): -412.048397
Heat capacity at 298.15 K (cal/mol K): 25.081
Atomization energy at 0 K (kcal/mol): -1301.048922695
Atomization energy at 298.15 K (kcal/mol): -1308.82062166
Atomization enthalpy at 298.15 K (kcal/mol): -1316.5251771621
Atomization free energy at 298.15 K (kcal/mol): -1207.1792238761