Molecule SMILES: CCOC1=NCC(C)C1
Rotational constants A, B, C (GHz): 5.26862, 0.76962, 0.6955
Dipole moment mu (Debye): 0.9128
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1707.991
Zero-point vibrational energy (Hartree): 0.194256
Internal energy at 0 K (Hartree): -404.383222
Internal energy at 298.15 K (Hartree): -404.373507
Enthalpy at 298.15 K (Hartree): -404.372563
Free energy at 298.15 K (Hartree): -404.418389
Heat capacity at 298.15 K (cal/mol K): 35.525
Atomization energy at 0 K (kcal/mol): -2073.182431961
Atomization energy at 298.15 K (kcal/mol): -2086.638734957
Atomization enthalpy at 298.15 K (kcal/mol): -2099.08663099
Atomization free energy at 298.15 K (kcal/mol): -1925.63059321