Molecule SMILES: OC1C2CN2C(=N)C1O
Rotational constants A, B, C (GHz): 2.21951, 2.00536, 1.29319
Dipole moment mu (Debye): 3.6551
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 983.4201
Zero-point vibrational energy (Hartree): 0.137192
Internal energy at 0 K (Hartree): -455.116181
Internal energy at 298.15 K (Hartree): -455.108174
Enthalpy at 298.15 K (Hartree): -455.107229
Free energy at 298.15 K (Hartree): -455.148711
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1621.017016813
Atomization energy at 298.15 K (kcal/mol): -1631.1010864431
Atomization enthalpy at 298.15 K (kcal/mol): -1640.5833749421
Atomization free energy at 298.15 K (kcal/mol): -1504.673710668