Molecule SMILES: Cc1cn[nH]c1OC=O
Rotational constants A, B, C (GHz): 3.19332, 1.18473, 0.90377
Dipole moment mu (Debye): 1.4083
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1222.1888
Zero-point vibrational energy (Hartree): 0.112548
Internal energy at 0 K (Hartree): -453.98296
Internal energy at 298.15 K (Hartree): -453.974435
Enthalpy at 298.15 K (Hartree): -453.973491
Free energy at 298.15 K (Hartree): -454.017341
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1537.762260238
Atomization energy at 298.15 K (kcal/mol): -1545.7441747181
Atomization enthalpy at 298.15 K (kcal/mol): -1554.041098716
Atomization free energy at 298.15 K (kcal/mol): -1435.951435024