Molecule SMILES: CC1COC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 2.9229, 1.45279, 1.01262
Dipole moment mu (Debye): 4.757
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1151.7186
Zero-point vibrational energy (Hartree): 0.136913
Internal energy at 0 K (Hartree): -455.165194
Internal energy at 298.15 K (Hartree): -455.15697
Enthalpy at 298.15 K (Hartree): -455.156026
Free energy at 298.15 K (Hartree): -455.198352
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1651.77311543
Atomization energy at 298.15 K (kcal/mol): -1661.7210156071
Atomization enthalpy at 298.15 K (kcal/mol): -1671.2039316151
Atomization free energy at 298.15 K (kcal/mol): -1535.8238849371