Molecule SMILES: c1cn[nH]c1CCO
Rotational constants A, B, C (GHz): 6.71017, 1.0368, 0.96478
Dipole moment mu (Debye): 2.4235
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1178.5003
Zero-point vibrational energy (Hartree): 0.132473
Internal energy at 0 K (Hartree): -379.937415
Internal energy at 298.15 K (Hartree): -379.929613
Enthalpy at 298.15 K (Hartree): -379.928669
Free energy at 298.15 K (Hartree): -379.970684
Heat capacity at 298.15 K (cal/mol K): 27.678
Atomization energy at 0 K (kcal/mol): -1549.36364663
Atomization energy at 298.15 K (kcal/mol): -1558.687802861
Atomization enthalpy at 298.15 K (kcal/mol): -1567.578350373
Atomization free energy at 298.15 K (kcal/mol): -1442.8672117131