Molecule SMILES: CN(C=N)C(=O)CCO
Rotational constants A, B, C (GHz): 4.27804, 0.76665, 0.65811
Dipole moment mu (Debye): 1.1183
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1658.1498
Zero-point vibrational energy (Hartree): 0.157855
Internal energy at 0 K (Hartree): -456.371887
Internal energy at 298.15 K (Hartree): -456.361433
Enthalpy at 298.15 K (Hartree): -456.360488
Free energy at 298.15 K (Hartree): -456.408522
Heat capacity at 298.15 K (cal/mol K): 35.896
Atomization energy at 0 K (kcal/mol): -1781.132213253
Atomization energy at 298.15 K (kcal/mol): -1791.457873848
Atomization enthalpy at 298.15 K (kcal/mol): -1802.126154357
Atomization free energy at 298.15 K (kcal/mol): -1653.993869781