Molecule SMILES: C1NC2C11OC22CNC12
Rotational constants A, B, C (GHz): 2.45503, 1.86444, 1.1441
Dipole moment mu (Debye): 3.997
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1042.8733
Zero-point vibrational energy (Hartree): 0.138055
Internal energy at 0 K (Hartree): -417.98324
Internal energy at 298.15 K (Hartree): -417.975635
Enthalpy at 298.15 K (Hartree): -417.974691
Free energy at 298.15 K (Hartree): -418.015488
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1674.2711956071
Atomization energy at 298.15 K (kcal/mol): -1684.608151364
Atomization enthalpy at 298.15 K (kcal/mol): -1694.091067372
Atomization free energy at 298.15 K (kcal/mol): -1558.006955596