Molecule SMILES: CCC1C2OC(=N)C12N
Rotational constants A, B, C (GHz): 2.54995, 1.27474, 1.07599
Dipole moment mu (Debye): 1.5605
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1223.495
Zero-point vibrational energy (Hartree): 0.159023
Internal energy at 0 K (Hartree): -419.176679
Internal energy at 298.15 K (Hartree): -419.167606
Enthalpy at 298.15 K (Hartree): -419.166662
Free energy at 298.15 K (Hartree): -419.210613
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1795.313289144
Atomization energy at 298.15 K (kcal/mol): -1806.506167177
Atomization enthalpy at 298.15 K (kcal/mol): -1817.175075195
Atomization free energy at 298.15 K (kcal/mol): -1666.7360675351