Molecule SMILES: C1C2OC2C2OC=NC12
Rotational constants A, B, C (GHz): 3.10576, 1.91841, 1.54704
Dipole moment mu (Debye): 2.7235
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 867.8309
Zero-point vibrational energy (Hartree): 0.127554
Internal energy at 0 K (Hartree): -437.890212
Internal energy at 298.15 K (Hartree): -437.883926
Enthalpy at 298.15 K (Hartree): -437.882982
Free energy at 298.15 K (Hartree): -437.920933
Heat capacity at 298.15 K (cal/mol K): 25.133
Atomization energy at 0 K (kcal/mol): -1628.1662268501
Atomization energy at 298.15 K (kcal/mol): -1638.442314234
Atomization enthalpy at 298.15 K (kcal/mol): -1647.3322342371
Atomization free energy at 298.15 K (kcal/mol): -1517.6813447291