Molecule SMILES: N=C1COCCN=CN1
Rotational constants A, B, C (GHz): 2.45209, 1.66505, 1.1919
Dipole moment mu (Debye): 1.2779
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1062.8817
Zero-point vibrational energy (Hartree): 0.150333
Internal energy at 0 K (Hartree): -435.261183
Internal energy at 298.15 K (Hartree): -435.253257
Enthalpy at 298.15 K (Hartree): -435.252313
Free energy at 298.15 K (Hartree): -435.293866
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1699.7361383361
Atomization energy at 298.15 K (kcal/mol): -1710.759588939
Atomization enthalpy at 298.15 K (kcal/mol): -1720.835500952
Atomization free energy at 298.15 K (kcal/mol): -1576.751276935