Molecule SMILES: CCC1C2OC(=N)OC12
Rotational constants A, B, C (GHz): 2.81595, 1.34091, 1.17948
Dipole moment mu (Debye): 4.0165
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1129.7008
Zero-point vibrational energy (Hartree): 0.148135
Internal energy at 0 K (Hartree): -439.086299
Internal energy at 298.15 K (Hartree): -439.078183
Enthalpy at 298.15 K (Hartree): -439.077239
Free energy at 298.15 K (Hartree): -439.119664
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1750.8699642191
Atomization energy at 298.15 K (kcal/mol): -1761.7748156211
Atomization enthalpy at 298.15 K (kcal/mol): -1771.8507276341
Atomization free energy at 298.15 K (kcal/mol): -1628.673254122