Molecule SMILES: CN=C1OC(=O)CC1N
Rotational constants A, B, C (GHz): 2.20077, 1.50794, 0.92898
Dipole moment mu (Debye): 2.11
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1230.8475
Zero-point vibrational energy (Hartree): 0.136089
Internal energy at 0 K (Hartree): -455.191771
Internal energy at 298.15 K (Hartree): -455.182799
Enthalpy at 298.15 K (Hartree): -455.181854
Free energy at 298.15 K (Hartree): -455.226039
Heat capacity at 298.15 K (cal/mol K): 32.0
Atomization energy at 0 K (kcal/mol): -1668.4504221231
Atomization energy at 298.15 K (kcal/mol): -1677.928945568
Atomization enthalpy at 298.15 K (kcal/mol): -1687.411234067
Atomization free energy at 298.15 K (kcal/mol): -1553.19772662