Molecule SMILES: c1nnnn1CCO
Rotational constants A, B, C (GHz): 7.06996, 1.09995, 1.02456
Dipole moment mu (Debye): 4.7431
Isotropic polarizability alpha (Bohr^3): 58.66
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1090.2128
Zero-point vibrational energy (Hartree): 0.108308
Internal energy at 0 K (Hartree): -412.01028
Internal energy at 298.15 K (Hartree): -412.002881
Enthalpy at 298.15 K (Hartree): -412.001937
Free energy at 298.15 K (Hartree): -412.043188
Heat capacity at 298.15 K (cal/mol K): 25.293
Atomization energy at 0 K (kcal/mol): -1297.8787472271
Atomization energy at 298.15 K (kcal/mol): -1305.677429079
Atomization enthalpy at 298.15 K (kcal/mol): -1313.381984581
Atomization free energy at 298.15 K (kcal/mol): -1203.910529495