Molecule SMILES: c1cn[nH]c1OC=O
Rotational constants A, B, C (GHz): 7.93159, 1.20478, 1.07432
Dipole moment mu (Debye): 1.2253
Isotropic polarizability alpha (Bohr^3): 57.79
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1002.7769
Zero-point vibrational energy (Hartree): 0.085072
Internal energy at 0 K (Hartree): -414.689341
Internal energy at 298.15 K (Hartree): -414.682662
Enthalpy at 298.15 K (Hartree): -414.681718
Free energy at 298.15 K (Hartree): -414.72097
Heat capacity at 298.15 K (cal/mol K): 23.416
Atomization energy at 0 K (kcal/mol): -1257.7043660291
Atomization energy at 298.15 K (kcal/mol): -1264.178376382
Atomization enthalpy at 298.15 K (kcal/mol): -1270.696939874
Atomization free energy at 298.15 K (kcal/mol): -1176.664716224