Molecule SMILES: Cc1cn[nH]c1CCO
Rotational constants A, B, C (GHz): 2.97011, 1.00554, 0.80056
Dipole moment mu (Debye): 2.4125
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1428.6537
Zero-point vibrational energy (Hartree): 0.159967
Internal energy at 0 K (Hartree): -419.230566
Internal energy at 298.15 K (Hartree): -419.221
Enthalpy at 298.15 K (Hartree): -419.220056
Free energy at 298.15 K (Hartree): -419.266223
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1829.1278666271
Atomization energy at 298.15 K (kcal/mol): -1840.0113827231
Atomization enthalpy at 298.15 K (kcal/mol): -1850.6802907411
Atomization free energy at 298.15 K (kcal/mol): -1701.6318430251