Molecule SMILES: NC1=NCC2OCOC12
Rotational constants A, B, C (GHz): 2.6879, 1.83596, 1.28973
Dipole moment mu (Debye): 1.537
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 974.6555
Zero-point vibrational energy (Hartree): 0.139347
Internal energy at 0 K (Hartree): -455.162398
Internal energy at 298.15 K (Hartree): -455.15508
Enthalpy at 298.15 K (Hartree): -455.154136
Free energy at 298.15 K (Hartree): -455.194388
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1650.018600266
Atomization energy at 298.15 K (kcal/mol): -1660.535023597
Atomization enthalpy at 298.15 K (kcal/mol): -1670.017939605
Atomization free energy at 298.15 K (kcal/mol): -1533.336439261