Molecule SMILES: CCC1(C)COC(N)=N1
Rotational constants A, B, C (GHz): 2.72019, 1.19315, 1.0558
Dipole moment mu (Debye): 1.4311
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1268.7309
Zero-point vibrational energy (Hartree): 0.182736
Internal energy at 0 K (Hartree): -420.445468
Internal energy at 298.15 K (Hartree): -420.435813
Enthalpy at 298.15 K (Hartree): -420.434869
Free energy at 298.15 K (Hartree): -420.48053
Heat capacity at 298.15 K (cal/mol K): 36.333
Atomization energy at 0 K (kcal/mol): -1963.6381858311
Atomization energy at 298.15 K (kcal/mol): -1976.2429591141
Atomization enthalpy at 298.15 K (kcal/mol): -1988.097859142
Atomization free energy at 298.15 K (kcal/mol): -1822.397832602