Molecule SMILES: CC1(C)OCCOC1=N
Rotational constants A, B, C (GHz): 2.18187, 1.77145, 1.27291
Dipole moment mu (Debye): 2.5086
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1080.1434
Zero-point vibrational energy (Hartree): 0.170544
Internal energy at 0 K (Hartree): -440.300339
Internal energy at 298.15 K (Hartree): -440.29131
Enthalpy at 298.15 K (Hartree): -440.290366
Free energy at 298.15 K (Hartree): -440.334172
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -1884.8393706651
Atomization energy at 298.15 K (kcal/mol): -1896.948411838
Atomization enthalpy at 298.15 K (kcal/mol): -1908.210315861
Atomization free energy at 298.15 K (kcal/mol): -1749.5653730081