Molecule SMILES: COC1(CO)CNC1=N
Rotational constants A, B, C (GHz): 2.04244, 1.53165, 1.38672
Dipole moment mu (Debye): 3.6176
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1082.0604
Zero-point vibrational energy (Hartree): 0.158589
Internal energy at 0 K (Hartree): -456.316216
Internal energy at 298.15 K (Hartree): -456.306722
Enthalpy at 298.15 K (Hartree): -456.305778
Free energy at 298.15 K (Hartree): -456.350364
Heat capacity at 298.15 K (cal/mol K): 34.8
Atomization energy at 0 K (kcal/mol): -1746.1981597141
Atomization energy at 298.15 K (kcal/mol): -1757.126228949
Atomization enthalpy at 298.15 K (kcal/mol): -1767.795136967
Atomization free energy at 298.15 K (kcal/mol): -1617.4992013591