Molecule SMILES: C1C(CO1)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.38491, 1.10944, 0.91499
Dipole moment mu (Debye): 3.7358
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1260.5951
Zero-point vibrational energy (Hartree): 0.135645
Internal energy at 0 K (Hartree): -455.142108
Internal energy at 298.15 K (Hartree): -455.132992
Enthalpy at 298.15 K (Hartree): -455.132048
Free energy at 298.15 K (Hartree): -455.177245
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1637.286442656
Atomization energy at 298.15 K (kcal/mol): -1646.674604805
Atomization enthalpy at 298.15 K (kcal/mol): -1656.157520813
Atomization free energy at 298.15 K (kcal/mol): -1522.579052474