Molecule SMILES: NC1=NC2CCOC2O1
Rotational constants A, B, C (GHz): 3.40506, 1.46812, 1.26087
Dipole moment mu (Debye): 1.15
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1017.8869
Zero-point vibrational energy (Hartree): 0.139587
Internal energy at 0 K (Hartree): -455.18673
Internal energy at 298.15 K (Hartree): -455.179518
Enthalpy at 298.15 K (Hartree): -455.178574
Free energy at 298.15 K (Hartree): -455.218447
Heat capacity at 298.15 K (cal/mol K): 28.364
Atomization energy at 0 K (kcal/mol): -1665.287149254
Atomization energy at 298.15 K (kcal/mol): -1675.870088539
Atomization enthalpy at 298.15 K (kcal/mol): -1685.353004547
Atomization free energy at 298.15 K (kcal/mol): -1548.433678292