Molecule SMILES: CN=C1COCC(=N)N1
Rotational constants A, B, C (GHz): 2.69462, 1.34868, 0.92725
Dipole moment mu (Debye): 1.9439
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1246.396
Zero-point vibrational energy (Hartree): 0.14895
Internal energy at 0 K (Hartree): -435.278839
Internal energy at 298.15 K (Hartree): -435.270248
Enthalpy at 298.15 K (Hartree): -435.269304
Free energy at 298.15 K (Hartree): -435.312435
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1710.81543724
Atomization energy at 298.15 K (kcal/mol): -1721.421594358
Atomization enthalpy at 298.15 K (kcal/mol): -1731.497506371
Atomization free energy at 298.15 K (kcal/mol): -1588.403491556