Molecule SMILES: OCC1C2C(O)C(=N)N12
Rotational constants A, B, C (GHz): 2.32491, 1.49071, 1.37468
Dipole moment mu (Debye): 5.0076
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1032.3768
Zero-point vibrational energy (Hartree): 0.135828
Internal energy at 0 K (Hartree): -455.08114
Internal energy at 298.15 K (Hartree): -455.072612
Enthalpy at 298.15 K (Hartree): -455.071668
Free energy at 298.15 K (Hartree): -455.114385
Heat capacity at 298.15 K (cal/mol K): 31.87
Atomization energy at 0 K (kcal/mol): -1599.0284739441
Atomization energy at 298.15 K (kcal/mol): -1608.7856113851
Atomization enthalpy at 298.15 K (kcal/mol): -1618.268527393
Atomization free energy at 298.15 K (kcal/mol): -1483.133836734