Molecule SMILES: N=COCC1CC2NC12
Rotational constants A, B, C (GHz): 4.99273, 0.7679, 0.74626
Dipole moment mu (Debye): 3.9498
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1550.1206
Zero-point vibrational energy (Hartree): 0.159756
Internal energy at 0 K (Hartree): -419.150607
Internal energy at 298.15 K (Hartree): -419.141868
Enthalpy at 298.15 K (Hartree): -419.140924
Free energy at 298.15 K (Hartree): -419.18567
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1778.952874496
Atomization energy at 298.15 K (kcal/mol): -1790.355340535
Atomization enthalpy at 298.15 K (kcal/mol): -1801.024248553
Atomization free energy at 298.15 K (kcal/mol): -1651.084110548