Molecule SMILES: N=C1CC2COC(=N)N12
Rotational constants A, B, C (GHz): 2.54074, 1.9462, 1.21644
Dipole moment mu (Debye): 4.2062
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 988.5473
Zero-point vibrational energy (Hartree): 0.126929
Internal energy at 0 K (Hartree): -434.074346
Internal energy at 298.15 K (Hartree): -434.067163
Enthalpy at 298.15 K (Hartree): -434.066219
Free energy at 298.15 K (Hartree): -434.106324
Heat capacity at 298.15 K (cal/mol K): 27.454
Atomization energy at 0 K (kcal/mol): -1582.836859217
Atomization energy at 298.15 K (kcal/mol): -1592.549443519
Atomization enthalpy at 298.15 K (kcal/mol): -1601.439363522
Atomization free energy at 298.15 K (kcal/mol): -1472.780565743