Molecule SMILES: NC1=NCC2OC2C1O
Rotational constants A, B, C (GHz): 2.52059, 1.80016, 1.17998
Dipole moment mu (Debye): 2.9444
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1028.5534
Zero-point vibrational energy (Hartree): 0.137229
Internal energy at 0 K (Hartree): -455.135582
Internal energy at 298.15 K (Hartree): -455.127577
Enthalpy at 298.15 K (Hartree): -455.126633
Free energy at 298.15 K (Hartree): -455.16798
Heat capacity at 298.15 K (cal/mol K): 31.061
Atomization energy at 0 K (kcal/mol): -1633.191318922
Atomization energy at 298.15 K (kcal/mol): -1643.27664357
Atomization enthalpy at 298.15 K (kcal/mol): -1652.759559578
Atomization free energy at 298.15 K (kcal/mol): -1516.765181589