Molecule SMILES: CC1C2C3OC(=N)N1C23
Rotational constants A, B, C (GHz): 2.55488, 2.11355, 1.58526
Dipole moment mu (Debye): 3.7785
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 892.3441
Zero-point vibrational energy (Hartree): 0.137684
Internal energy at 0 K (Hartree): -417.96681
Internal energy at 298.15 K (Hartree): -417.95986
Enthalpy at 298.15 K (Hartree): -417.958915
Free energy at 298.15 K (Hartree): -417.997934
Heat capacity at 298.15 K (cal/mol K): 28.026
Atomization energy at 0 K (kcal/mol): -1663.9612227371
Atomization energy at 298.15 K (kcal/mol): -1674.709196889
Atomization enthalpy at 298.15 K (kcal/mol): -1684.191485388
Atomization free energy at 298.15 K (kcal/mol): -1546.99166261