Molecule SMILES: CCN=C1CNC(=O)O1
Rotational constants A, B, C (GHz): 3.9526, 0.93572, 0.79225
Dipole moment mu (Debye): 3.2041
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1435.8637
Zero-point vibrational energy (Hartree): 0.136143
Internal energy at 0 K (Hartree): -455.209122
Internal energy at 298.15 K (Hartree): -455.200146
Enthalpy at 298.15 K (Hartree): -455.199202
Free energy at 298.15 K (Hartree): -455.244428
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1679.338330782
Atomization energy at 298.15 K (kcal/mol): -1688.8143441911
Atomization enthalpy at 298.15 K (kcal/mol): -1698.297260199
Atomization free energy at 298.15 K (kcal/mol): -1564.736989621