Molecule SMILES: OCC1(O)C2CN2C1=N
Rotational constants A, B, C (GHz): 2.56994, 1.51748, 1.33488
Dipole moment mu (Debye): 2.6091
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1021.5842
Zero-point vibrational energy (Hartree): 0.136027
Internal energy at 0 K (Hartree): -455.088837
Internal energy at 298.15 K (Hartree): -455.080635
Enthalpy at 298.15 K (Hartree): -455.079691
Free energy at 298.15 K (Hartree): -455.121338
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1603.8584107171
Atomization energy at 298.15 K (kcal/mol): -1613.820116092
Atomization enthalpy at 298.15 K (kcal/mol): -1623.3030321
Atomization free energy at 298.15 K (kcal/mol): -1487.496906811